Compound Detail
CHEMBL4444441
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Basic Information
| ChEMBL ID | CHEMBL4444441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIWOPLLJFNOTRE-KUARMEPBSA-N |
| Parent Compound | CHEMBL4595315 |
| Active Moiety | CHEMBL4595315 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
3.93
ALogP
5
HBA
2
HBD
59.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.26 | 8.26 | 5.5 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 5.46 | nM | 8.26 | Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide ... | 31301565 |
| HCT-116 | IC50 | = | 890.0 | nM | 6.05 | 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