Compound Detail
CHEMBL391514
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Basic Information
| ChEMBL ID | CHEMBL391514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUNOJANIIITWOQ-SANMLTNESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.35
ALogP
4
HBA
2
HBD
90.0
PSA (Ų)
0.25
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.65 | 5.65 | 2228.4 | 1 |
| NCI-H661 CHEMBL1075544 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2228.44 | nM | 5.65 | Inhibition of human ERG | 28574690 |
| NON-PROTEIN TARGET | IC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against H661 cells after 48 hrs by XTT assay | 17624773 |
| NCI-H661 | IC50 | = | 6000.0 | nM | 5.22 | Anticancer activity against human NCI-H661 cells assessed as cell growth inhibit... | 36260776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17624773 | 10.1016/j.bmcl.2007.06.067 | NON-PROTEIN TARGET | 2 |
| 28574690 | 10.1021/acs.jmedchem.7b00197 | ADMET | 2 |
| 28574690 | 10.1021/acs.jmedchem.7b00197 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36260776 | 10.1021/acs.jmedchem.2c01431 | NCI-H661 | 1 |
Data from ChEMBL 36 via Core Engine