Compound Detail
CHEMBL1784629
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C(N)=O)nc1
Basic Information
| ChEMBL ID | CHEMBL1784629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFTHXNNAGZEORJ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
3.91
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.59 | 7.4433 | 2.6 | 3 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.31 | 6.9 | 48.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2.6 | nM | 8.59 | Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 48.7 | nM | 7.31 | Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 321.0 | nM | 6.49 | Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 1021.0 | nM | 5.99 | Antiproliferative activity against BCR-ABL-negative parental mouse BA/F3 cells | 21561767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21561767 | 10.1016/j.bmcl.2011.04.060 | NON-PROTEIN TARGET | 3 |
| 21561767 | 10.1016/j.bmcl.2011.04.060 | Tyrosine-protein kinase ABL1 | 2 |
Data from ChEMBL 36 via Core Engine