Compound Detail
CHEMBL2048845
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CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5c(NC)n[nH]c5c4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL2048845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVTRAYQNVKHUMI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
5.68
ALogP
5
HBA
3
HBD
76.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | EC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against mouse BAF3 cells expressing PDGFRalpha T674M ... | 22727638 |
| MOLT-3 | EC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human MOLT3 cells expressing FLT3 gene | 22727638 |
| BaF3 | EC50 | = | 727.0 | nM | 6.14 | Antiproliferative activity against mouse BAF3 cells expressing Kit T607I mutant ... | 22727638 |
| BaF3 | EC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against wild type mouse BAF3 cells | 22727638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22727638 | 10.1016/j.bmcl.2012.05.107 | BaF3 | 3 |
| 22727638 | 10.1016/j.bmcl.2012.05.107 | MOLT-3 | 1 |
Data from ChEMBL 36 via Core Engine