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Compound Detail

CHEMBL3560850

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O=C(Nc1ccc(Br)cc1)c1cc(C2CC2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3560850
Phase Preclinical
Structure Type MOL
InChI Key MJUOLKSJNVKVDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

307.1
MW (Da)
3.57
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.94
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 C13H11BrN2O2
MW 307.15
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.95

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6340.0 nM 5.2 PubChem BioAssay. Dry powder Dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine