Compound Detail
CHEMBL5278431
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CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCc3ccccc3)O[C@]23CCCO3)C1
Basic Information
| ChEMBL ID | CHEMBL5278431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDCNGNJVUCCKLW-YIJABZKVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
824.0
MW (Da)
2.69
ALogP
9
HBA
8
HBD
243.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-M/beta-2 CHEMBL2111362 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-M/beta-2 | IC50 | = | 10900.0 | nM | 4.96 | Antagonist activity at integrin CD11B/CD18 (unknown origin) | 31830636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31830636 | 10.1016/j.ejmech.2019.111909 | Integrin alpha-M/beta-2 | 1 |
Data from ChEMBL 36 via Core Engine