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Compound Detail

CHEMBL3560405

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COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3560405
Phase Preclinical
Structure Type MOL
InChI Key STBKMCHHSLHDHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

342.8
MW (Da)
4.56
ALogP
4
HBA
1
HBD
64.4
PSA (Ų)
0.75
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 C18H15ClN2O3
MW 342.78
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.15

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.4 4.4 39980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 39980.0 nM 4.4 PubChem BioAssay. Dry powder Dose response confirmation of uHTS inhibitor hits ... -

Data from ChEMBL 36 via Core Engine