Compound Detail
CHEMBL131172
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CC(=O)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3Sc1ccc(NC(=O)NCCCl)cc1
Basic Information
| ChEMBL ID | CHEMBL131172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJHNAANEAMCCMK-YIGGIIIASA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
543.2
MW (Da)
6.85
ALogP
4
HBA
2
HBD
75.3
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.22
IC50 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Breast cancer cell line CHEMBL614788 | EC50 | 6.22 | 6.16 | 600.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.16 | 6.105 | 700.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.5 | 5.32 | 3200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Breast cancer cell line | EC50 | = | 600.0 | nM | 6.22 | Concentration that reduces the difference in reversal of DOX accumulation betwee... | 11784143 |
| Unchecked | EC50 | = | 700.0 | nM | 6.16 | Effect on reversal of DOX accumulation in MDA-435/LCC6 (Pgp-negative) cells. | 11784143 |
| Breast cancer cell line | EC50 | = | 800.0 | nM | 6.1 | Concentration that reduces difference in reversal of [3H]VBL accumulation betwee... | 11784143 |
| Unchecked | EC50 | = | 900.0 | nM | 6.05 | Effect on reversal of [3H]- VBL accumulation in MDA-435/LCC6 (Pgp-negative) cell... | 11784143 |
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Growth inhibitory activity on MDA-435/LCC6 (Pgp-positive) human breast cancer ce... | 11784143 |
| NON-PROTEIN TARGET | IC50 | = | 7300.0 | nM | 5.14 | 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