Compound Detail
CHEMBL1784641
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CC(=O)Nc1ncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)s1
Basic Information
| ChEMBL ID | CHEMBL1784641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEKPWMXRJXBTKN-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
4.83
ALogP
6
HBA
2
HBD
77.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.17 | 8.1467 | 0.7 | 3 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.92 | 7.745 | 12.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.67 | nM | 9.17 | Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 5.5 | nM | 8.26 | Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 97.0 | nM | 7.01 | 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