Compound Detail
CHEMBL57886
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Basic Information
| ChEMBL ID | CHEMBL57886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTVKUFZTCJLGEJ-OAHLLOKOSA-N |
2
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
-0.31
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Kd 2 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | Kd | 9.25 | 8.275 | 0.6 | 2 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 7.92 | 7.87 | 12.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Tmax | 1.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-IIb/beta-3 | Kd | = | 0.56 | nM | 9.25 | Competition with [1251]L-692,884 for binding to purified alpha IIb/beta3 integri... | 10987423 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 12.0 | nM | 7.92 | In vitro inhibition of gel filtered platelet aggregation induced by ADP. | 10999999 |
| Homo sapiens | IC50 | = | 12.0 | nM | 7.92 | in vitro inhibition of human gel-filtered platelets | 8917647 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of aggregation of human gel-filtered platelets measured by light tran... | 10987423 |
| Integrin alpha-IIb/beta-3 | Kd | = | 50.0 | nM | 7.3 | Binding affinity to resting form of alpha IIb/beta3 integrin by flow cytometry u... | 10987423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10987423 | 10.1016/s0960-894x(00)00385-1 | Integrin alpha-IIb/beta-3 | 4 |
| 8917647 | 10.1021/jm9604787 | Canis familiaris | 2 |
| 10999999 | 10.1021/jm000022w | Integrin alpha-IIb/beta-3 | 1 |
| 8917647 | 10.1021/jm9604787 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine