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Compound Detail

CHEMBL5408922

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CC(=O)N(CC#Cc1ccc(Cl)c(C(N)=O)c1)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408922
Phase Preclinical
Structure Type MOL
InChI Key OJTMOLQULTUMAM-DOVSJBTNSA-N
1
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

516.4
MW (Da)
2.02
ALogP
7
HBA
3
HBD
134.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23Cl2N5O4
MW 516.39
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.48

Activity Summary

IC50 5 meas. best 7.64
Ki 4 meas. best 8.92
Kd 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide N-methyltransferase
CHEMBL2346486
 Ki 8.92 8.62 1.2 4
Nicotinamide N-methyltransferase
CHEMBL2346486
 IC50 7.64 6.902 23.0 5
Nicotinamide N-methyltransferase
CHEMBL2346486
 Kd 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide N-methyltransferase Ki = 1.2 nM 8.92 Binding affinity to full-length wild-type human NNMT (1 to 270 residues) express... 37523719
Nicotinamide N-methyltransferase Ki = 1.2 nM 8.92 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 37523719
Nicotinamide N-methyltransferase Ki = 1.2 nM 8.92 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase Ki = 19.0 nM 7.72 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 37523719
Nicotinamide N-methyltransferase IC50 = 23.0 nM 7.64 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase IC50 = 100.0 nM 7.0 Inhibition of NNMT in human 769-P cells assessed as MNA level incubated for 48 h... 37523719
Nicotinamide N-methyltransferase IC50 = 120.0 nM 6.92 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase IC50 = 140.0 nM 6.85 Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measu... 37523719
Nicotinamide N-methyltransferase Kd = 147.0 nM 6.83 Binding affinity to full-length wild-type human NNMT (1 to 270 residues) express... 37523719
Nicotinamide N-methyltransferase IC50 = 800.0 nM 6.1 Inhibition of NNMT in human 769-P cells assessed as MNA level incubated for 24 h... 37523719

Literature References

PubMed DOI Target Context # Activities
37523719 10.1021/acs.jmedchem.3c00632 Nicotinamide N-methyltransferase 17
37523719 10.1021/acs.jmedchem.3c00632 786-0 5
37523719 10.1021/acs.jmedchem.3c00632 CAKI-1 5
37523719 10.1021/acs.jmedchem.3c00632 ADMET 1
37523719 10.1021/acs.jmedchem.3c00632 Indolethylamine N-methyltransferase 1
37523719 10.1021/acs.jmedchem.3c00632 Phenylethanolamine N-methyltransferase 1
37523719 10.1021/acs.jmedchem.3c00632 N-terminal Xaa-Pro-Lys N-methyltransferase 1 1
37523719 10.1021/acs.jmedchem.3c00632 Histone-lysine N-methyltransferase SETD7 1
37523719 10.1021/acs.jmedchem.3c00632 769-P 1
37523719 10.1021/acs.jmedchem.3c00632 UO-31 1

Data from ChEMBL 36 via Core Engine