Compound Detail
CHEMBL4535228
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CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H]6OC(C)(C)O[C@@H]6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4535228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJSQUETXNWOAAE-PWHYYTDQSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
601.9
MW (Da)
9.23
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 4.89 | 4.89 | 12900.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 4.84 | 4.84 | 14600.0 | 1 |
| NIH3T3 CHEMBL614822 | EC50 | 4.67 | 4.67 | 21600.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.59 | 4.59 | 25900.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.58 | 4.58 | 26400.0 | 1 |
| 518A2 CHEMBL4483222 | EC50 | 4.53 | 4.53 | 29800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 12900.0 | nM | 4.89 | Cytotoxicity against human A2780 cells assessed as reduction in cell proliferati... | 27149037 |
| MCF7 | EC50 | = | 14600.0 | nM | 4.84 | Cytotoxicity against human MCF7 cells assessed as reduction in cell proliferatio... | 27149037 |
| NIH3T3 | EC50 | = | 21600.0 | nM | 4.67 | Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell prolifera... | 27149037 |
| HT-29 | EC50 | = | 25900.0 | nM | 4.59 | Cytotoxicity against human HT-29 cells assessed as reduction in cell proliferati... | 27149037 |
| A549 | EC50 | = | 26400.0 | nM | 4.58 | Cytotoxicity against human A549 cells assessed as reduction in cell proliferatio... | 27149037 |
| 518A2 | EC50 | = | 29800.0 | nM | 4.53 | Cytotoxicity against human 518A2 cells assessed as reduction in cell proliferati... | 27149037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27149037 | 10.1016/j.ejmech.2016.04.051 | 518A2 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | FaDu | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | HT-29 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | MCF7 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | A549 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | A2780 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | SW-1736 | 1 |
| 27149037 | 10.1016/j.ejmech.2016.04.051 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine