Compound Detail
CHEMBL4212585
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COc1ccc(NC[C@]23CC[C@@H]4[C@](C)(COC(c5ccccc5)(c5ccccc5)c5ccccc5)[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]2C[C@@H](C2=CCOC2=O)O3)cc1OC
Basic Information
| ChEMBL ID | CHEMBL4212585 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWFACRANMPPGMG-FXPFZPGGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
786.0
MW (Da)
8.90
ALogP
9
HBA
1
HBD
101.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.19
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6510.0 | nM | 5.19 | Cytotoxicity against rat ASK cells assessed as reduction in cell viability by SR... | 28755636 |
| MCF7 | IC50 | = | 23140.0 | nM | 4.64 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... | 28755636 |
| P388 | IC50 | = | 30480.0 | nM | 4.52 | Cytotoxicity against mouse P388 cells assessed as reduction in cell viability by... | 28755636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28755636 | 10.1016/j.ejmech.2017.07.035 | HT-29 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | KB | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | P388 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | MCF7 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | A549 | 1 |
| 28755636 | 10.1016/j.ejmech.2017.07.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine