Compound Detail
CHEMBL1784640
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1
Basic Information
| ChEMBL ID | CHEMBL1784640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLNZIBYCRWGHKS-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
4.45
ALogP
6
HBA
2
HBD
74.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.55 | 7.4033 | 2.8 | 3 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.54 | 7.2 | 29.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2.8 | nM | 8.55 | Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 17.5 | nM | 7.76 | Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... | 21561767 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... | 21561767 |
| NON-PROTEIN TARGET | IC50 | = | 1269.0 | nM | 5.9 | 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