Compound Detail
CHEMBL4637502
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COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc2C2CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4637502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWKZREQFPCVBBG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
4.33
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.19 | 9.19 | 0.7 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.65 | nM | 9.19 | Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as sub... | 32292555 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... | 32292555 |
| Cytochrome P450 3A4 | IC50 | = | 13500.0 | nM | 4.87 | 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 | Cytochrome P450 3A4 | 1 |
| 32292555 | 10.1021/acsmedchemlett.9b00612 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32292555 | 10.1021/acsmedchemlett.9b00612 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine