Compound Detail
CHEMBL4795792
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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccc(SC)cc5)cc4c3)cc(C)nc12
Basic Information
| ChEMBL ID | CHEMBL4795792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDSQJUKYFCIYLG-MUFRIFMGSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.26
ALogP
6
HBA
3
HBD
91.4
PSA (Ų)
0.14
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Kd 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| QGY-7703 CHEMBL4296490 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229 | Kd | 5.87 | 5.73 | 1340.0 | 3 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 600.0 | nM | 6.22 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 32717483 |
| QGY-7703 | IC50 | = | 890.0 | nM | 6.05 | Antiproliferative activity against human QGY-7703 cells assessed as reduction in... | 32717483 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | Kd | = | 1340.0 | nM | 5.87 | Binding affinity to Nur77 ligand binding domain (unknown origin) assessed as dis... | 32717483 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | Kd | = | 1340.0 | nM | 5.87 | Binding affinity to His-tagged Nur77 ligand binding domain (unknown origin) by s... | 37983615 |
| SMMC-7721 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... | 32717483 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | Kd | = | 3580.0 | nM | 5.45 | Binding affinity to Nur77 ligand binding domain (unknown origin) assessed as dis... | 32717483 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32717483 | 10.1016/j.ejmech.2020.112608 | HepG2 | 71 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | Nuclear receptor subfamily 4immunitygroup A member 1 | 12 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | Unchecked | 10 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | QGY-7703 | 9 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | SMMC-7721 | 9 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | L02 | 1 |
| 32717483 | 10.1016/j.ejmech.2020.112608 | ADMET | 1 |
| 37983615 | 10.1021/acs.jmedchem.3c01336 | Nuclear receptor subfamily 4immunitygroup A member 1 | 1 |
Data from ChEMBL 36 via Core Engine