Compound Detail
CHEMBL4800630
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COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCC1CO1
Basic Information
| ChEMBL ID | CHEMBL4800630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVWUGFHUDAOTST-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
5.88
ALogP
8
HBA
2
HBD
120.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 5.58 | 5.4367 | 2649.0 | 3 |
| BaF3 CHEMBL614524 | IC50 | 5.04 | 5.04 | 9203.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 2649.0 | nM | 5.58 | Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells | 32891702 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 3540.8 | nM | 5.45 | Inhibition of FLT3 ITD/D835Y double mutant (unknown origin) expressed in mouse B... | 32891702 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 5270.6 | nM | 5.28 | Inhibition of FLT3 ITD/F691L double mutant (unknown origin) expressed in mouse B... | 32891702 |
| BaF3 | IC50 | = | 9203.9 | nM | 5.04 | Cytotoxicity against mouse BaF3 cells assessed as reduction in cell viability | 32891702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32891702 | 10.1016/j.bmcl.2020.127532 | Receptor-type tyrosine-protein kinase FLT3 | 3 |
| 32891702 | 10.1016/j.bmcl.2020.127532 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine