Compound Detail
CHEMBL3915183
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Basic Information
| ChEMBL ID | CHEMBL3915183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPMHDCFAIUFGEP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.3
MW (Da)
4.30
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... | 30137981 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Displacement of [3H]dofetilide from human ERG by high throughput assay | 30137981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Bcr/Abl fusion protein | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | No relevant target | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Tyrosine-protein kinase ABL1 | 1 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | ADMET | 1 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine