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Compound Detail

CHEMBL336110

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CCN(CC)CCCNC(=O)c1cnn(-c2nc(-c3ccc(OC)cc3)cs2)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336110
Phase Preclinical
Structure Type MOL
InChI Key RRVWTVVDLQKPSR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.48
ALogP
7
HBA
1
HBD
72.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26F3N5O2S
MW 481.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.07

Activity Summary

IC50 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12500.0 nM 4.9 In vitro inhibition of thrombin-induced platelet aggregation. 7837237

Literature References

PubMed DOI Target Context # Activities
7837237 10.1021/jm00001a008 Unchecked 1
7837237 10.1021/jm00001a008 Integrin alpha-IIb/beta-3 1

Data from ChEMBL 36 via Core Engine