Compound Detail
CHEMBL4066041
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)[C@@H]1CCCN1.Cl
Basic Information
| ChEMBL ID | CHEMBL4066041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBVFGQHCNIZKKI-GALOYMNVSA-N |
| Parent Compound | CHEMBL4117795 |
| Active Moiety | CHEMBL4117795 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
2.95
ALogP
3
HBA
4
HBD
86.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.63 | 7.63 | 23.6 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.61 | 7.495 | 24.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 5.3 | nM | 8.28 | Inhibition of FLT3-ITD mutant (unknown origin) | 32659083 |
| MOLM-13 | IC50 | = | 23.6 | nM | 7.63 | Cytotoxicity against human MOLM-13 cells assessed as reduction in cell viability... | 32659083 |
| MV4-11 | IC50 | = | 24.8 | nM | 7.61 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 32659083 |
| MV4-11 | IC50 | = | 41.4 | nM | 7.38 | Antiproliferative activity against human MV4-11 cells harboring FLT3 ITD mutant ... | 28038328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28038328 | 10.1016/j.ejmech.2016.12.038 | MV4-11 | 1 |
| 32659083 | 10.1021/acs.jmedchem.0c00696 | MV4-11 | 1 |
| 32659083 | 10.1021/acs.jmedchem.0c00696 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 32659083 | 10.1021/acs.jmedchem.0c00696 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine