Compound Detail
CHEMBL358154
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N=C(N)NCC1CCC(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2CC(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL358154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHKDDKWZUSWRPL-BPCQOVAHSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
-2.01
ALogP
6
HBA
6
HBD
206.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.7 | 6.3467 | 20.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | IC50 | = | 20.0 | nM | 7.7 | Ability to inhibit binding of biotin-labeled human fibrinogen to immobilized fib... | 9484499 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 1100.0 | nM | 5.96 | Concentration required to inhibit adenosine diphosphate (ADP) induced aggregatio... | 9484499 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 4200.0 | nM | 5.38 | Concentration required to inhibit adenosine diphosphate (ADP) induced aggregatio... | 9484499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9484499 | 10.1021/jm970235u | Integrin alpha-IIb/beta-3 | 3 |
Data from ChEMBL 36 via Core Engine