Compound Detail
CHEMBL4517950
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Cn1ncc(Cl)c1-c1cc(C(=O)N[C@@H]2CN[C@H](CCO)C[C@H]2c2ccc(Cl)c(Cl)c2)oc1Cl
Basic Information
| ChEMBL ID | CHEMBL4517950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFGBVWTXXVVLHG-FHSNZYRGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
532.3
MW (Da)
4.92
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 2.74 | nM | 8.56 | Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-bio... | 31298542 |
| LNCaP | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human LNCAP cells | 31298542 |
| HCT-116 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 31298542 |
| OVCAR-8 | IC50 | = | 610.0 | nM | 6.21 | 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