Compound Detail
CHEMBL3613013
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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc1)CC2
Basic Information
| ChEMBL ID | CHEMBL3613013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRAKHNCPOIFKDK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
639.7
MW (Da)
6.38
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Hepatocyte CHEMBL613289 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... | 26197160 |
| Hepatocyte | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against rat hepatocytes assessed as cell viability after 72 hrs by ... | 26197160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26197160 | 10.1016/j.ejmech.2015.06.049 | ADMET | 3 |
| 26197160 | 10.1016/j.ejmech.2015.06.049 | SW-620 | 1 |
| 26197160 | 10.1016/j.ejmech.2015.06.049 | HCT-116 | 1 |
| 26197160 | 10.1016/j.ejmech.2015.06.049 | Hepatocyte | 1 |
| 26197160 | 10.1016/j.ejmech.2015.06.049 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine