Compound Detail
CHEMBL3956542
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Basic Information
| ChEMBL ID | CHEMBL3956542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYAJWUMIAAGCTR-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
359.3
MW (Da)
4.29
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.47 | 8.238 | 3.4 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 75.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 10.0 | nM | Mus musculus |
| F | 0.8 | % | Mus musculus |
| T1/2 | 0.2 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.4 | nM | 8.47 | Caliper Assay: All assays were performed in 384-well microtiter plates. Each ass... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.4 | nM | 8.47 | Caliper Assay: All assays were performed in 384-well microtiter plates. Each ass... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 5.6 | nM | 8.25 | Radiometric Filter-Binding Assay: For determination of ABL kinase activity, the ... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 5.6 | nM | 8.25 | Radiometric Filter-Binding Assay: For determination of ABL kinase activity, the ... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... | 30137981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Mus musculus | 7 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | No relevant target | 3 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Bcr/Abl fusion protein | 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