Compound Detail
CHEMBL84259
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O=C(O)c1ccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc3c(c2)C(=O)N(CCC2CCNCC2)C3)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL84259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXYXRRMFBLDLDJ-QFIPXVFZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
0.89
ALogP
7
HBA
5
HBD
182.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Kd 1 meas. best 7.82
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 | Kd | 7.82 | 7.82 | 15.0 | 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 | In vitro inhibition of ADP-induced human platelet aggregation. | - |
| Integrin alpha-IIb/beta-3 | Kd | = | 15.0 | nM | 7.82 | Binding affinity against alpha IIb beta-3 integrin in the presence of L-736622. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00473-8 | Integrin alpha-IIb/beta-3 | 2 |
| - | 10.1016/0960-894X(96)00473-8 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine