Compound Detail
CHEMBL3402169
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Basic Information
| ChEMBL ID | CHEMBL3402169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTEVVANEVZNHIW-GQCTYLIASA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
3.17
ALogP
4
HBA
0
HBD
44.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDCK CHEMBL614068 | IC50 | 4.35 | 4.35 | 44700.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.2 | 4.155 | 63200.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.1 | 4.1 | 79900.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.06 | 4.06 | 87400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.03 | 4.03 | 93200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDCK | IC50 | = | 44700.0 | nM | 4.35 | Cytotoxicity against MDCK cells after 72 hrs by MTT assay | 25842364 |
| HEK293 | IC50 | = | 63200.0 | nM | 4.2 | Cytotoxicity against HEK293 cells expressing pcDNA3.1 after 72 hrs by MTT assay | 25842364 |
| HEK293 | IC50 | = | 77800.0 | nM | 4.11 | Cytotoxicity against HEK293 cells expressing ABCB1 after 72 hrs by MTT assay | 25842364 |
| MDA-MB-231 | IC50 | = | 79900.0 | nM | 4.1 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay | 25842364 |
| NON-PROTEIN TARGET | IC50 | = | 87400.0 | nM | 4.06 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 25842364 |
| ADMET | IC50 | = | 93200.0 | nM | 4.03 | Cytotoxicity against mouse NIH/3T3 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