Compound Detail
CHEMBL4632471
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12
Basic Information
| ChEMBL ID | CHEMBL4632471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZNVXAZGAACUQD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
3.68
ALogP
7
HBA
2
HBD
86.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as sub... | 32292555 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... | 32292555 |
| Cytochrome P450 3A4 | IC50 | = | 11700.0 | nM | 4.93 | 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