Compound Detail
CHEMBL4545734
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Cl.Cn1ncc(Cl)c1-c1csc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)c(C(F)(F)F)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4545734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VARBVQCBAKOOPF-OZIFAFRSSA-N |
| Parent Compound | CHEMBL4595309 |
| Active Moiety | CHEMBL4595309 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
503.4
MW (Da)
5.35
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.51
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.45 | 7.45 | 35.3 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.73 | 5.73 | 1850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 35.3 | nM | 7.45 | Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide ... | 31301565 |
| OVCAR-8 | IC50 | = | 580.0 | nM | 6.24 | Cytotoxicity against human OVCAR8 cells assessed as reduction in cell viability ... | 31301565 |
| HCT-116 | IC50 | = | 1850.0 | nM | 5.73 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 31301565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31301565 | 10.1016/j.ejmech.2019.07.017 | RAC-alpha serine/threonine-protein kinase | 1 |
| 31301565 | 10.1016/j.ejmech.2019.07.017 | OVCAR-8 | 1 |
| 31301565 | 10.1016/j.ejmech.2019.07.017 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine