Compound Detail
CHEMBL4439044
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CCOCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
Basic Information
| ChEMBL ID | CHEMBL4439044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWPWQCCHKZARBH-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.79
ALogP
8
HBA
3
HBD
133.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 8.87 | 8.87 | 1.3 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 8.81 | 8.81 | 1.6 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.34 | 7.6567 | 4.6 | 3 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 1.343 | nM | 8.87 | Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... | 30939008 |
| MOLM-13 | IC50 | = | 1.55 | nM | 8.81 | Antiproliferative activity against human MOLM13 cells harboring FLT3-ITD mutant ... | 30939008 |
| BaF3 | IC50 | = | 4.6 | nM | 8.34 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD mutant me... | 30939008 |
| BaF3 | IC50 | = | 42.66 | nM | 7.37 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-F691L mut... | 30939008 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as... | 30939008 |
| BaF3 | IC50 | = | 55.37 | nM | 7.26 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-D835V mut... | 30939008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30939008 | 10.1021/acs.jmedchem.9b00223 | BaF3 | 3 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | MV4-11 | 1 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | MOLM-13 | 1 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | RS4-11 | 1 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine