Compound Detail
CHEMBL3735312
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Basic Information
| ChEMBL ID | CHEMBL3735312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPHPWLQAKTZKCF-VOTSOKGWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
2.87
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.52 | 8.145 | 3.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.58 | 6.32 | 260.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... | 26562217 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... | 26562217 |
| NON-PROTEIN TARGET | IC50 | = | 260.0 | nM | 6.58 | Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... | 26562217 |
| NON-PROTEIN TARGET | IC50 | = | 880.0 | nM | 6.06 | Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... | 26562217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562217 | 10.1021/acs.jmedchem.5b01125 | Bcr/Abl fusion protein | 4 |
| 26562217 | 10.1021/acs.jmedchem.5b01125 | Tyrosine-protein kinase ABL1 | 2 |
| 26562217 | 10.1021/acs.jmedchem.5b01125 | NON-PROTEIN TARGET | 2 |
| 26562217 | 10.1021/acs.jmedchem.5b01125 | ADMET | 2 |
| 26562217 | 10.1021/acs.jmedchem.5b01125 | Unchecked | 1 |
| 26562217 | 10.1021/acs.jmedchem.5b01125 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine