Compound Detail
CHEMBL203343
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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
Basic Information
| ChEMBL ID | CHEMBL203343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEIRBRQKXFLPHS-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.61
ALogP
7
HBA
2
HBD
86.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| K562 CHEMBL385 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| U-937 CHEMBL612794 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lyn | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human Lyn kinase expressed in Sf9 cells | 17376680 |
| K562 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against K562 cells | 16332440 |
| Bcr/Abl fusion protein | IC50 | = | 5.012 | nM | 8.3 | Inhibition of BCR-ABL kinase (unknown origin) | 23473682 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 5.1 | nM | 8.29 | Inhibition of human Abl kinase expressed in Sf9 cells | 17376680 |
| U-937 | IC50 | = | 4000.0 | nM | 5.4 | Antiproliferative activity against U937 cells | 16332440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16332440 | 10.1016/j.bmcl.2005.11.042 | K562 | 1 |
| 16332440 | 10.1016/j.bmcl.2005.11.042 | U-937 | 1 |
| 17376680 | 10.1016/j.bmcl.2007.03.002 | Tyrosine-protein kinase ABL1 | 1 |
| 17376680 | 10.1016/j.bmcl.2007.03.002 | Tyrosine-protein kinase Lyn | 1 |
| 23473682 | 10.1016/j.bmcl.2013.01.113 | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine