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Compound Detail

CHEMBL1801870

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Cc1nc2c(c(=O)[nH]1)CN(C(=O)Nc1ccc(C(=O)NCc3cccnc3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801870
Phase Preclinical
Structure Type MOL
InChI Key AEQRPWFVQRXOHE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
1.99
ALogP
5
HBA
3
HBD
120.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O3
MW 418.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

IC50 1 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 29.0 nM 7.54 Inhibition of nicotinamide phosphoribosyltransferase-catalyzed conversion of nic... 21080724

Literature References

PubMed DOI Target Context # Activities
21080724 10.1021/jm101145b Nicotinamide phosphoribosyltransferase 2
21080724 10.1021/jm101145b HCT-116 1

Data from ChEMBL 36 via Core Engine