Compound Detail
CHEMBL5268482
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O=C(O)CC1CCC(=O)N(CC(=O)NC[C@H]2CC[C@H](Nc3nc4ccccc4[nH]3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5268482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJAJKKVATBUTAU-UQTQIZBZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.04
ALogP
5
HBA
4
HBD
127.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 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 |
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 | Antagonist activity against human integrin alphaVbeta3 expressed in CHO-K1 cells... | 33901899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33901899 | 10.1016/j.ejmech.2021.113445 | Integrin alpha-V/beta-3 | 1 |
Data from ChEMBL 36 via Core Engine