Compound Detail
CHEMBL213994
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 | CHEMBL213994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLLAFAYLTBTTPF-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.2
MW (Da)
3.53
ALogP
4
HBA
1
HBD
84.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| V79 CHEMBL614074 | IC50 | 4.34 | 4.315 | 45300.0 | 2 |
| Quinone oxidoreductase CHEMBL6118 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04833 | hr | - |
| T1/2 | 0.1983 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| V79 | IC50 | = | 45300.0 | nM | 4.34 | Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... | 16821793 |
| Quinone oxidoreductase | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of human Quinone oxidoreductase | 30295477 |
| V79 | IC50 | = | 51500.0 | nM | 4.29 | Antiproliferative activity against NTR expressing chinese hamster V79 cells afte... | 16821793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821793 | 10.1021/jm051246n | SK-OV-3 | 12 |
| 16821793 | 10.1021/jm051246n | V79 | 12 |
| 16821793 | 10.1021/jm051246n | ADMET | 2 |
| 30295477 | 10.1021/acs.jmedchem.8b00147 | Quinone oxidoreductase | 1 |
Data from ChEMBL 36 via Core Engine