Compound Detail
CHEMBL3402170
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3402170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAFZFEPKDGPZLS-VMPITWQZSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
3.16
ALogP
3
HBA
0
HBD
35.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.65 | 4.385 | 22400.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 4.23 | 4.205 | 58300.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.16 | 4.16 | 69300.0 | 1 |
| MDCK CHEMBL614068 | IC50 | 4.15 | 4.15 | 70200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 22400.0 | nM | 4.65 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 25842364 |
| HEK293 | IC50 | = | 58300.0 | nM | 4.23 | Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay | 25842364 |
| HEK293 | IC50 | = | 66300.0 | nM | 4.18 | Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay | 25842364 |
| MDA-MB-231 | IC50 | = | 69300.0 | nM | 4.16 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 25842364 |
| MDCK | IC50 | = | 70200.0 | nM | 4.15 | Cytotoxicity against MDCK cells after 72 hrs by MTT assay | 25842364 |
| NON-PROTEIN TARGET | IC50 | = | 76400.0 | nM | 4.12 | Cytotoxicity against human S1 cells after 72 hrs by MTT assay | 25842364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25842364 | 10.1016/j.bmc.2015.03.002 | NON-PROTEIN TARGET | 3 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | HEK293 | 3 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | DU-145 | 1 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | MCF7 | 1 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | MDA-MB-231 | 1 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | MDCK | 1 |
| 25842364 | 10.1016/j.bmc.2015.03.002 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine