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Compound Detail

CHEMBL5433732

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CC(=O)N(CC#Cc1cc(C(N)=O)ccc1Cl)C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5433732
Phase Preclinical
Structure Type MOL
InChI Key INAXOPGJZCFUMW-OTNPHJDUSA-N
1
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
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 -0.49

Activity Summary

IC50 5 meas. best 7.5
Ki 4 meas. best 8.8
Kd 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide N-methyltransferase
CHEMBL2346486
 Ki 8.8 8.455 1.6 4
Nicotinamide N-methyltransferase
CHEMBL2346486
 IC50 7.5 6.854 32.0 5
Nicotinamide N-methyltransferase
CHEMBL2346486
 Kd 6.63 6.63 234.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide N-methyltransferase Ki = 1.6 nM 8.8 Binding affinity to full-length wild-type human NNMT (1 to 270 residues) express... 37523719
Nicotinamide N-methyltransferase Ki = 1.6 nM 8.8 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 37523719
Nicotinamide N-methyltransferase Ki = 1.6 nM 8.8 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase IC50 = 32.0 nM 7.5 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase Ki = 38.0 nM 7.42 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 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 = 150.0 nM 6.82 Inhibition of NNMT in human 769-P cells assessed as reduction in MNA level measu... 37523719
Nicotinamide N-methyltransferase IC50 = 164.0 nM 6.79 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase Kd = 234.0 nM 6.63 Binding affinity to full-length wild-type human NNMT (1 to 270 residues) express... 37523719
Nicotinamide N-methyltransferase IC50 = 700.0 nM 6.16 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 769-P 1
37523719 10.1021/acs.jmedchem.3c00632 UO-31 1

Data from ChEMBL 36 via Core Engine