Compound Detail
CHEMBL4633367
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Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
Basic Information
| ChEMBL ID | CHEMBL4633367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRSQALMYGAXWHY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
534.0
MW (Da)
5.56
ALogP
6
HBA
2
HBD
82.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.34 | 5.34 | 4610.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4408 | hr | Mus musculus |
| T1/2 | 2.626 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... | 32292555 |
| Cytochrome P450 3A4 | IC50 | = | 4610.0 | nM | 5.34 | Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in pr... | 32292555 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292555 | 10.1021/acsmedchemlett.9b00612 | ADMET | 2 |
| 32292555 | 10.1021/acsmedchemlett.9b00612 | Tyrosine-protein kinase ABL1 | 1 |
| 32292555 | 10.1021/acsmedchemlett.9b00612 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32292555 | 10.1021/acsmedchemlett.9b00612 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine