Compound Detail
CHEMBL4781445
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Basic Information
| ChEMBL ID | CHEMBL4781445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEMHJRJCGCHWLJ-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
498.1
MW (Da)
4.66
ALogP
6
HBA
1
HBD
61.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase CHEMBL4816 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 6.08 | 6.08 | 833.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.04 | 6.04 | 914.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 5.87 | 5.87 | 1354.0 | 1 |
| RAC-beta serine/threonine-protein kinase CHEMBL2431 | IC50 | 5.42 | 5.42 | 3780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-gamma serine/threonine-protein kinase | IC50 | = | 137.0 | nM | 6.86 | Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substra... | 32007668 |
| Unchecked | IC50 | = | 166.0 | nM | 6.78 | Inhibition of full length human Akt1 S478G mutant using GRPRTSSFAEGKK as substra... | 32007668 |
| Hep 3B2 | IC50 | = | 833.0 | nM | 6.08 | Cytotoxicity against human Hep3B cells assessed as reduction in cell viability b... | 32007668 |
| HepG2 | IC50 | = | 914.0 | nM | 6.04 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... | 32007668 |
| SMMC-7721 | IC50 | = | 1354.0 | nM | 5.87 | Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... | 32007668 |
| RAC-beta serine/threonine-protein kinase | IC50 | = | 3780.0 | nM | 5.42 | Inhibition of full length human Akt2 S474D mutant using GRPRTSSFAEGKK as substra... | 32007668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32007668 | 10.1016/j.ejmech.2020.112076 | Unchecked | 2 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | RAC-beta serine/threonine-protein kinase | 2 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | RAC-gamma serine/threonine-protein kinase | 2 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | cAMP-dependent protein kinase catalytic subunit alpha | 1 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | HepG2 | 1 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | Hep 3B2 | 1 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | Huh-7 | 1 |
| 32007668 | 10.1016/j.ejmech.2020.112076 | SMMC-7721 | 1 |
Data from ChEMBL 36 via Core Engine