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Compound Detail

CHEMBL268859

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Cc1c(C(=O)N(C)CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268859
Phase Preclinical
Structure Type MOL
InChI Key KUAQHDLCRHDEOT-UZYVYHOESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
0.97
ALogP
6
HBA
3
HBD
141.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O4S
MW 403.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.32

Activity Summary

IC50 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-IIb/beta-3
CHEMBL2093869
 IC50 9.05 8.17 0.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-IIb/beta-3 IC50 = 0.89 nM 9.05 Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA 11327582
Integrin alpha-IIb/beta-3 IC50 = 51.8 nM 7.29 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