Compound Detail
CHEMBL352847
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O=C(NCc1ccccc1)N[C@@H](CNC(=O)c1cc2sc(CCC3CCNCC3)cc2s1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL352847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHYNVACIIWFLHJ-IBGZPJMESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
3.58
ALogP
6
HBA
5
HBD
119.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Kd 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Kd | 7.48 | 7.48 | 33.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 33.0 | nM | 7.48 | Measured by competition with fluorescent ligand L-762,745 for binding to resting... | - |
| Homo sapiens | IC50 | = | 36.0 | nM | 7.44 | The compound was tested for the inhibition of platelet aggregation | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00120-0 | Homo sapiens | 2 |
| - | 10.1016/S0960-894X(97)00120-0 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine