Compound Detail
CHEMBL3770344
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C[C@]12CC[C@H](OC(=O)c3cnccn3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)c3nnsc3C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3770344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CABYYFJGGKTJTJ-NFZAYMBLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
4.61
ALogP
7
HBA
0
HBD
77.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T47D CHEMBL614361 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T47D | IC50 | = | 3040.0 | nM | 5.52 | Antiproliferative activity against human T47D cells assessed as reduction in cel... | 26866967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26866967 | 10.1016/j.ejmech.2016.01.058 | T47D | 2 |
| 26866967 | 10.1016/j.ejmech.2016.01.058 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine