Compound Detail
CHEMBL4567231
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc(O)c(C)c4)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4567231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFKPTEJBEUGIAJ-XOVGBYJJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
641.9
MW (Da)
8.55
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxic activity in human HCT116 cells assessed as reduction in cell viability | 31141361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31141361 | 10.1021/acs.jnatprod.8b00830 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine