Compound Detail
CHEMBL2371598
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CC(C)(S)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CCS)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2371598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAELJQNBIKEVQV-GLXJOHRYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
907.1
MW (Da)
-3.65
ALogP
12
HBA
15
HBD
399.6
PSA (Ų)
0.02
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA | - |
| Homo sapiens | IC50 | = | 280.0 | nM | 6.55 | Functional inhibition of the GPIIb-IIIa receptor was reflected as its ability to... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00563-9 | Integrin alpha-IIb/beta-3 | 1 |
| - | 10.1016/0960-894X(95)00563-9 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine