Compound Detail
CHEMBL5285922
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C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)C(C)=C5C(=O)[C@@H]4C(=O)OC)C(CCC(=O)O)=C3C
Basic Information
| ChEMBL ID | CHEMBL5285922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQOZLPBCLSHGCU-UMLKOWEUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
6.70
ALogP
6
HBA
3
HBD
138.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6500.0 | nM | 5.19 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine