Compound Detail
CHEMBL2370493
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CC[C@@H]1NC(=O)c2cccc(c2)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2370493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWRYVLUXFOYZCH-BZSNNMDCSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
-2.22
ALogP
7
HBA
7
HBD
238.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Ki 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 8.64 | 7.8933 | 2.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Ki | = | 0.1 | nM | 10.0 | Dissociation constant for [3H]-DMP728 binding to alphaIIb beta III integrin | 10999999 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of fibrinogen binding to alpha IIb beta-3 integrin | 10999999 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human platelet aggregation mediated by alpha llb/beta3 interaction... | 8893849 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of human platelet aggregation | 10999999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10999999 | 10.1021/jm000022w | Integrin alpha-IIb/beta-3 | 3 |
| 8893849 | 10.1021/jm960276a | Integrin alpha-V/beta-3 | 1 |
| 8893849 | 10.1021/jm960276a | Integrin alpha-IIb/beta-3 | 1 |
| 10999999 | 10.1021/jm000022w | ADMET | 1 |
Data from ChEMBL 36 via Core Engine