Compound Detail
CHEMBL129251
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CC(=O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL129251 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSNVGHNSFPEGCP-OUDYNLQWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
634.9
MW (Da)
7.31
ALogP
6
HBA
2
HBD
109.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.83
IC50 2 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Breast cancer cell line CHEMBL614788 | EC50 | 4.83 | 4.645 | 14700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.66 | 4.54 | 22100.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 4.48 | 4.455 | 33400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Breast cancer cell line | EC50 | = | 14700.0 | nM | 4.83 | Concentration that reduces the difference in reversal of DOX accumulation betwee... | 11784143 |
| NON-PROTEIN TARGET | IC50 | = | 22100.0 | nM | 4.66 | Growth inhibitory activity on MDA-435/LCC6 (Pgp-positive) human breast cancer ce... | 11784143 |
| Unchecked | EC50 | = | 33400.0 | nM | 4.48 | Effect on reversal of [3H]- VBL accumulation in MDA-435/LCC6 (Pgp-negative) cell... | 11784143 |
| Breast cancer cell line | EC50 | = | 34800.0 | nM | 4.46 | Concentration that reduces difference in reversal of [3H]VBL accumulation betwee... | 11784143 |
| Unchecked | EC50 | = | 37000.0 | nM | 4.43 | Effect on reversal of DOX accumulation in MDA-435/LCC6 (Pgp-negative) cells. | 11784143 |
| NON-PROTEIN TARGET | IC50 | = | 38200.0 | nM | 4.42 | Growth inhibitory activity on MDA-435/LCC6-MDRI (Pgp-negative) human breast canc... | 11784143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784143 | 10.1021/jm010126m | Breast cancer cell line | 7 |
| 11784143 | 10.1021/jm010126m | Unchecked | 4 |
| 11784143 | 10.1021/jm010126m | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine