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Compound Detail

CHEMBL267528

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Cn1c2c(s/c1=N\C(=O)c1ccc(C(=N)N)cc1)C(=O)N(CCC(=O)O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267528
Phase Preclinical
Structure Type MOL
InChI Key OHYSAAPBMBXXQQ-JZJYNLBNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
0.54
ALogP
6
HBA
3
HBD
141.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N5O4S
MW 387.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 8.32 7.745 4.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 4.76 nM 8.32 Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA 11327582
Integrin alpha-IIb/beta-3 IC50 = 67.9 nM 7.17 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