Compound Detail
CHEMBL151142
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O=C(O)C[C@H](NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cnc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL151142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEEJTINVSSJMDG-WIIYFNMSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.10
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Integrin alpha-IIb/beta-3 CHEMBL2093869 | IC50 | 6.11 | 6.11 | 776.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 0.04 | nM | 10.4 | Inhibition of Vitronectin receptor, integrin alphaV-beta3 expressed in HEK 293 c... | 12477347 |
| Integrin alpha-IIb/beta-3 | IC50 | = | 776.0 | nM | 6.11 | Inhibition of integrin alphaIIb-beta3 in platelet aggregation assay | 12477347 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12477347 | 10.1021/jm0203130 | Integrin alpha-V/beta-3 | 1 |
| 12477347 | 10.1021/jm0203130 | Integrin alpha-IIb/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine