Compound Detail
CHEMBL4873190
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C=C(/C=C/c1ccc(C(C)(C)C)cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4873190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILDCWCCDZKWGFK-BHFFXYAZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
600.9
MW (Da)
10.08
ALogP
2
HBA
2
HBD
57.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U2OS | IC50 | = | 45100.0 | nM | 4.35 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... | 34311159 |
| CCRF-CEM | IC50 | = | 45600.0 | nM | 4.34 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 34311159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34311159 | 10.1016/j.ejmech.2021.113706 | Unchecked | 2 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | CCRF-CEM | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | CEM-DNR | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | HCT-116 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | K562 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | A549 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | U2OS | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | BJ | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine