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Compound Detail

CHEMBL1801860

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Cn1cnc2cc(Cl)c(C(=O)Nc3ccc(C(=O)NCc4cccnc4)cc3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801860
Phase Preclinical
Structure Type MOL
InChI Key ZHGOKKKKRAMWIA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
3.16
ALogP
6
HBA
2
HBD
106.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClN5O3
MW 447.88
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 12.0 nM 7.92 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