Compound Detail
CHEMBL4449509
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C=CC[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 | CHEMBL4449509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZOUEQSXMBURJJ-BIENJYKASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.3
MW (Da)
6.11
ALogP
5
HBA
2
HBD
72.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 7.91 | 7.91 | 12.4 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| OVCAR-8 CHEMBL612555 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 12.41 | nM | 7.91 | 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 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay | 31298542 |
| OVCAR-8 | IC50 | = | 990.0 | nM | 6.0 | 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