Compound Detail
CHEMBL4764071
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Basic Information
| ChEMBL ID | CHEMBL4764071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANCZNPGQXFLAIW-CYBMUJFWSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
3.09
ALogP
7
HBA
3
HBD
117.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285 | IC50 | 7.42 | 7.42 | 37.9 | 1 |
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 7.2 | 7.2 | 63.7 | 1 |
| Mitogen-activated protein kinase kinase kinase 6 CHEMBL1163123 | IC50 | 6.58 | 6.58 | 264.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 3.6 | nM | 8.44 | Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth | 32289582 |
| Unchecked | IC50 | = | 7.4 | nM | 8.13 | Cytotoxicity against human Huh7 cells assessed as inhibition of cell growth | 32289582 |
| Mitogen-activated protein kinase kinase kinase 5 | IC50 | = | 37.9 | nM | 7.42 | Inhibition of ASK1 (unknown origin) | 32289582 |
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 63.7 | nM | 7.2 | Inhibition of TAK1 (unknown origin) | 32289582 |
| Mitogen-activated protein kinase kinase kinase 6 | IC50 | = | 264.4 | nM | 6.58 | Inhibition of ASK2 (unknown origin) | 32289582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32289582 | 10.1016/j.ejmech.2020.112277 | Unchecked | 3 |
| 32289582 | 10.1016/j.ejmech.2020.112277 | Mitogen-activated protein kinase kinase kinase 5 | 1 |
| 32289582 | 10.1016/j.ejmech.2020.112277 | Mitogen-activated protein kinase kinase kinase 6 | 1 |
| 32289582 | 10.1016/j.ejmech.2020.112277 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
| 32289582 | 10.1016/j.ejmech.2020.112277 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine