Compound Detail
CHEMBL4591854
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Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(C(F)(F)F)cc2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4591854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLSNFBIVFCQYNW-ITIQKRDRSA-N |
| Parent Compound | CHEMBL4595846 |
| Active Moiety | CHEMBL4595846 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
487.3
MW (Da)
4.88
ALogP
5
HBA
2
HBD
72.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.03 | 8.03 | 9.3 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 9.3 | nM | 8.03 | Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio... | 31298542 |
| OVCAR-8 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human OVCAR8 cells | 31298542 |
| HCT-116 | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 31298542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298542 | 10.1021/acs.jmedchem.9b00891 | HCT-116 | 1 |
| 31298542 | 10.1021/acs.jmedchem.9b00891 | OVCAR-8 | 1 |
| 31298542 | 10.1021/acs.jmedchem.9b00891 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine