Compound Detail
CHEMBL3898258
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O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2C[C@H](O)[C@@H](O)C2)c(-c2cncnc2)c1
Basic Information
| ChEMBL ID | CHEMBL3898258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INMCQZXOLSELDJ-ROUUACIJSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.9
MW (Da)
2.50
ALogP
8
HBA
3
HBD
120.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.3 | 8.404 | 0.5 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... | 30137981 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.0 | nM | 9.0 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1.0 | nM | 9.0 | Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 9.0 | nM | 8.05 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
| Tyrosine-protein kinase ABL1 | IC50 | = | 213.0 | nM | 6.67 | Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... | - |
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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30137981 | 10.1021/acs.jmedchem.8b01040 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine