BDBM50627704 CHEMBL5420435::US20250017936, Compound II399

SMILES CC(=O)N(CC#Cc1cccc(c1)C(=O)N)C[C@H]2C[C@H]([C@@H]([C@@H]2O)O)n3ccc4c3ncnc4Cl

InChI Key InChIKey=AHVJTPYPUIHNLS-UHFFFAOYSA-N

Data  7 KI  5 IC50

PDB links: 2 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 50627704   

TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataIC50: 1.90E+3nMAssay Description:Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measured after 24 to 48 hrs by MRM analysisMore data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataIC50: 49nMAssay Description:Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataIC50: 853nMAssay Description:Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataIC50: 49nMAssay Description: As the sensitivity of the FAP assay is limited by the binding affinity of the probe for NNMT, the inhibitory concentration was further determined us...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/26/2025
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataIC50: 5.90E+3nMAssay Description: As the sensitivity of the FAP assay is limited by the binding affinity of the probe for NNMT, the inhibitory concentration was further determined us...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/26/2025
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  5.90nMAssay Description:Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibitio...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  5.90nMAssay Description:Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as apparent inhibition constant using n...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  8.5nMAssay Description:Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mi...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  72nMAssay Description:Binding affinity to full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant preincubated for...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  77nMAssay Description:Binding affinity to full-length wild-type human NNMT (1 to 270 residues) expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constan...More data for this Ligand-Target Pair
In Depth
Date in BDB:
12/19/2024
Entry Details
PubMedPDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  77nMAssay Description:The inhibitory constants (Ki) of the synthesized inhibitors were first determined using a fluorescence polarization (FP)-based competition assay with...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/26/2025
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)
TargetNicotinamide N-methyltransferase(Human)
Purdue University

Curated by ChEMBL
LigandPNGBDBM50627704(CHEMBL5420435 | US20250017936, Compound II399)
Affinity DataKi:  150nMAssay Description:The inhibitory constants (Ki) of the synthesized inhibitors were first determined using a fluorescence polarization (FP)-based competition assay with...More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/26/2025
Entry Details
Go to US Patent
PDB3D3D Structure (crystal)