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Compound Detail

CHEMBL1900400

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COc1ccc(OC(F)(F)F)cc1CC1(C)C(=O)Nc2ccc(-c3ccsc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1900400
Phase Preclinical
Structure Type MOL
InChI Key IOBCNVHYRDSUPA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
5.77
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18F3NO3S
MW 433.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8484.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8484.0 nM 5.07 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine