Compound Detail
CHEMBL5565802
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C=C1C(=O)O[C@H]2[C@H]1CC/C(COc1ccc(-c3cc(=S)ss3)cc1)=C\CC[C@@]1(C)O[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5565802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMBSYMMRLQHOJD-SVKFYZNQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
6.34
ALogP
7
HBA
0
HBD
48.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| 4T1 CHEMBL612589 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
| SUM-159-PT CHEMBL4483269 | IC50 | 5.82 | 5.82 | 1510.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38104376 |
| 4T1 | IC50 | = | 1180.0 | nM | 5.93 | Antiproliferative activity against mouse 4T1 cells assessed as inhibition of cel... | 38104376 |
| SUM-159-PT | IC50 | = | 1510.0 | nM | 5.82 | Antiproliferative activity against human SUM159 cells assessed as inhibition of ... | 38104376 |
| MDA-MB-468 | IC50 | = | 1520.0 | nM | 5.82 | Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... | 38104376 |
| MCF7 | IC50 | = | 3840.0 | nM | 5.42 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38104376 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38104376 | 10.1016/j.ejmech.2023.116024 | MDA-MB-231 | 20 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | MDA-MB-468 | 16 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | Unchecked | 6 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | 4T1 | 5 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | SUM-159-PT | 1 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | MCF7 | 1 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | NIH3T3 | 1 |
| 38104376 | 10.1016/j.ejmech.2023.116024 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine