Compound Detail
CHEMBL4165093
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 | CHEMBL4165093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIRZFEKQGRSBNX-ISLYRVAYSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
3.84
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
EC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.8 | 5.55 | 160.0 | 2 |
| NCI-H157 CHEMBL614783 | IC50 | 6.8 | 5.55 | 160.0 | 2 |
| MDA-MB-231 CHEMBL400 | EC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.0 | hr | - |
| T1/2 | 46.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability ir... | 29172077 |
| NCI-H157 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... | 29172077 |
| MDA-MB-231 | EC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human MDA-MB-231 cells in dark | 33479692 |
| NCI-H157 | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity in human NCI-H157 cells assessed as reduction in cell viability aft... | 29172077 |
| HeLa | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity in human HeLa cells assessed as reduction in cell viability after 4... | 29172077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29172077 | 10.1016/j.ejmech.2017.11.012 | HeLa | 3 |
| 29172077 | 10.1016/j.ejmech.2017.11.012 | No relevant target | 3 |
| 29172077 | 10.1016/j.ejmech.2017.11.012 | NCI-H157 | 2 |
| 29172077 | 10.1016/j.ejmech.2017.11.012 | ADMET | 2 |
| 33479692 | 10.1039/d0md00107d | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine