Compound Detail
CHEMBL3770683
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C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nnsc3C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3770683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVYWOLLKHUMPJS-QFABABNWSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
332.5
MW (Da)
3.96
ALogP
4
HBA
1
HBD
46.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.45 | 4.45 | 35600.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.41 | 4.41 | 39050.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.32 | 4.32 | 48100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 26866967 |
| MDA-MB-231 | IC50 | = | 20100.0 | nM | 4.7 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 26866967 |
| Jurkat | IC50 | = | 22700.0 | nM | 4.64 | Antiproliferative activity against human Jurkat cells assessed as reduction in c... | 26866967 |
| NON-PROTEIN TARGET | IC50 | = | 35600.0 | nM | 4.45 | Antiproliferative activity against human DU145 cells assessed as reduction in ce... | 26866967 |
| ADMET | IC50 | = | 39050.0 | nM | 4.41 | Cytotoxicity against HAF assessed as reduction in cell viability after 96 hrs by... | 26866967 |
| LNCaP | IC50 | = | 48100.0 | nM | 4.32 | Antiproliferative activity against human LNCAP cells assessed as reduction in ce... | 26866967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26866967 | 10.1016/j.ejmech.2016.01.058 | T47D | 4 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | NON-PROTEIN TARGET | 3 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | LNCaP | 1 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | MCF7 | 1 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | MDA-MB-231 | 1 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | HT-29 | 1 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | Jurkat | 1 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine