Compound Detail
CHEMBL4647684
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CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4647684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPVRNXUYVXQXPY-FMSBCARJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
6.34
ALogP
6
HBA
2
HBD
96.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-L/beta-2 (LFA-1) CHEMBL2364172 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-L/beta-2 (LFA-1) | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human integrin alphaL beta2 assessed as reduction in integrin alph... | 31999923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31999923 | 10.1021/acs.jmedchem.9b01869 | Integrin alpha-L/beta-2 (LFA-1) | 1 |
Data from ChEMBL 36 via Core Engine