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Compound Detail

CHEMBL364529

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CC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1.OCCNCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364529
Phase Preclinical
Structure Type MOL
InChI Key QADFGUGTIKZGNG-UHFFFAOYSA-N
Parent Compound CHEMBL190236
Active Moiety CHEMBL190236
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
5.63
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37NO7S
MW 567.70
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monkey
CHEMBL614874
 IC50 6.85 6.14 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monkey IC50 = 140.0 nM 6.85 Ex vivo inhibition of platelet aggregation induced by ADP (600 uM) in cynomolgus... 16078846
Monkey IC50 = 3700.0 nM 5.43 Ex vivo inhibition of platelet aggregation induced by ADP (5 uM) in cynomolgus m... 16078846

Literature References

PubMed DOI Target Context # Activities
16078846 10.1021/jm050194z Homo sapiens 2
16078846 10.1021/jm050194z Monkey 2

Data from ChEMBL 36 via Core Engine