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Compound Detail

CHEMBL3967931

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CNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3967931
Phase Preclinical
Structure Type MOL
InChI Key KCVBJYCYUYBMEV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

413.9
MW (Da)
3.94
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20ClN5OS
MW 413.93
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.76 7.76 17.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 17.3 nM 7.76 Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: An express... -

Data from ChEMBL 36 via Core Engine