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Compound Detail

CHEMBL5977702

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COc1cc(Cl)ccc1S(=O)(=O)c1ccc(CNC(=NC#N)Nc2ccncc2)cc1

Basic Information

ChEMBL ID CHEMBL5977702
Phase Preclinical
Structure Type MOL
InChI Key DOZCGGJIRXRTOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
3.62
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClN5O3S
MW 455.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine