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Compound Detail

CHEMBL8277

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CCCCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8277
Phase Preclinical
Structure Type MOL
InChI Key SLBRICLACOVBRL-GFMRDNFCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
1.89
ALogP
6
HBA
4
HBD
150.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N5O4S
MW 431.52
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.33

Activity Summary

IC50 2 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 9.89 9.045 0.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 0.13 nM 9.89 Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA 11327582
Integrin alpha-IIb/beta-3 IC50 = 6.26 nM 8.2 Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor 11327582

Literature References

PubMed DOI Target Context # Activities
11327582 10.1016/s0960-894x(01)00123-8 Integrin alpha-IIb/beta-3 2

Data from ChEMBL 36 via Core Engine