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Compound Detail

CHEMBL4780580

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CCC1(CC)C=CC(=O)c2c(O)c3c(c(O)c21)CC=CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780580
Phase Preclinical
Structure Type MOL
InChI Key OCWXDHWECFDKQS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
3.56
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O3
MW 284.36
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.53

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.92 4.845 11880.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11880.0 nM 4.92 Inhibition of TRAP6-induced platelet aggregation in human platelet preincubated ... 32155530
Unchecked IC50 = 17120.0 nM 4.77 Inhibition of collagen-induced platelet aggregation in human platelet preincubat... 32155530

Literature References

PubMed DOI Target Context # Activities
32155530 10.1016/j.ejmech.2020.112187 Platelet 10
32155530 10.1016/j.ejmech.2020.112187 Unchecked 8

Data from ChEMBL 36 via Core Engine