Compound Detail
CHEMBL4210350
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COC1=C(OC)[C@]23C(=CC1=O)[C@H](OC(=O)CCl)[C@H](C)[C@@]2(C)Cc1cc(OC)c(OC)c(OC)c13
Basic Information
| ChEMBL ID | CHEMBL4210350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDYLRZRQHVCARG-YMSNPIRBSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
3.33
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.86
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DU-145 | IC50 | = | 1380.0 | nM | 5.86 | Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay | 29501940 |
| MCF7 | IC50 | = | 4365.0 | nM | 5.36 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 29501940 |
| A549 | IC50 | = | 10290.0 | nM | 4.99 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 29501940 |
| HeLa | IC50 | = | 11960.0 | nM | 4.92 | Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay | 29501940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29501940 | 10.1016/j.ejmech.2018.02.066 | DU-145 | 11 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | Tubulin | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | Unchecked | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | HEK293 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | MCF7 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | A549 | 1 |
| 29501940 | 10.1016/j.ejmech.2018.02.066 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine