Compound Detail
CHEMBL1229688
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O=C(NC[C@@H](NS(=O)(=O)c1cccnc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
Basic Information
| ChEMBL ID | CHEMBL1229688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDIFCBMBPLLNGR-GOSISDBHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
2.45
ALogP
8
HBA
4
HBD
137.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Kd 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 19.0 | nM | 7.72 | The compound was tested in vivo for the inhibition of aggregation of human gel-f... | 10395482 |
| Integrin alpha-IIb/beta-3 | Kd | = | 28.0 | nM | 7.55 | Equilibrium dissociation constant was measured from displacement of L-762,745 fr... | 10395482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10395482 | 10.1021/jm980722p | Integrin alpha-IIb/beta-3 | 3 |
Data from ChEMBL 36 via Core Engine