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Compound Detail

CHEMBL5407922

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CC(=O)N(CC#Cc1ccc(C)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 CHEMBL5407922
Phase Preclinical
Structure Type MOL
InChI Key YWRSRJPJBPOMTP-CIQXWFTPSA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

496.0
MW (Da)
1.68
ALogP
7
HBA
3
HBD
134.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN5O4
MW 495.97
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

IC50 4 meas. best 7.28
Ki 3 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide N-methyltransferase
CHEMBL2346486
 Ki 8.51 8.1133 3.1 3
Nicotinamide N-methyltransferase
CHEMBL2346486
 IC50 7.28 6.3425 53.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide N-methyltransferase Ki = 3.1 nM 8.51 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 37523719
Nicotinamide N-methyltransferase Ki = 3.1 nM 8.51 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase Ki = 48.0 nM 7.32 Binding affinity to full-length recombinant human NNMT expressed in Escherichia ... 37523719
Nicotinamide N-methyltransferase IC50 = 53.0 nM 7.28 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase IC50 = 310.0 nM 6.51 Inhibition of full-length recombinant human NNMT expressed in Escherichia coli B... 37523719
Nicotinamide N-methyltransferase IC50 = 1100.0 nM 5.96 Inhibition of NNMT in human 769-P cells assessed as MNA level incubated for 48 h... 37523719
Nicotinamide N-methyltransferase IC50 = 2400.0 nM 5.62 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 8
37523719 10.1021/acs.jmedchem.3c00632 786-0 2
37523719 10.1021/acs.jmedchem.3c00632 CAKI-1 2
37523719 10.1021/acs.jmedchem.3c00632 ADMET 1
37523719 10.1021/acs.jmedchem.3c00632 N-terminal Xaa-Pro-Lys N-methyltransferase 1 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