Compound Detail
CHEMBL1077317
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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(/C=C/N4CNc5c(NC6CC6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL1077317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BNIPBKFCGMYCDD-BQYQJAHWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
5.98
ALogP
8
HBA
3
HBD
100.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.6 | 6.96 | 25.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcr/Abl fusion protein | IC50 | = | 8.0 | nM | 8.1 | Inhibition of wild type Bcr-Abl | 20166671 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of wild type Abl | 20166671 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 478.0 | nM | 6.32 | Inhibition of Abl T315I mutant | 20166671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20166671 | 10.1021/jm901132v | Tyrosine-protein kinase ABL1 | 2 |
| 20166671 | 10.1021/jm901132v | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine