Compound Detail
CHEMBL94367
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O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2c(s1)CCN(CCC1CCNCC1)C2=O
Basic Information
| ChEMBL ID | CHEMBL94367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJCXTPBGVGQFQE-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
1.30
ALogP
7
HBA
4
HBD
144.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | IC50 | = | 7.0 | nM | 8.15 | Compound was evaluated for inhibition of ex vivo ADP mediated platelet aggregati... | - |
| Integrin alpha-IIb/beta-3 | IC50 | = | 8.0 | nM | 8.1 | In vitro inhibition of gel filtered platelet aggregation induced by ADP. | 10999999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(96)00511-2 | Homo sapiens | 1 |
| 10999999 | 10.1021/jm000022w | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine