Compound Detail
CHEMBL4467439
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CCC[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)[C@H](NC(=O)c2cc(-c3c(Cl)cnn3C)c(Cl)o2)CN1
Basic Information
| ChEMBL ID | CHEMBL4467439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTOUATXZVJKOPB-BIENJYKASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.3
MW (Da)
6.34
ALogP
5
HBA
2
HBD
72.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 10.44 | nM | 7.98 | Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio... | 31298542 |
| HCT-116 | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 31298542 |
| OVCAR-8 | IC50 | = | 1620.0 | nM | 5.79 | Antiproliferative activity against human OVCAR8 cells | 31298542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298542 | 10.1021/acs.jmedchem.9b00891 | LNCaP | 1 |
| 31298542 | 10.1021/acs.jmedchem.9b00891 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 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