Compound Detail
CHEMBL5420001
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CC(=O)N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CCN(C(=O)CC(C)(C)O)C4)ncc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5420001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAVYROZNBATKIP-BGYRXZFFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.14
ALogP
7
HBA
4
HBD
119.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.72 | 7.72 | 18.9 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.68 | 7.68 | 20.7 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 5.96 | 5.96 | 1088.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 18.89 | nM | 7.72 | Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S an... | 37584545 |
| MV4-11 | IC50 | = | 20.68 | nM | 7.68 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 37584545 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 1088.7 | nM | 5.96 | Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substr... | 37584545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | Serine/threonine-protein kinase Chk1 | 1 |
| 37584545 | 10.1021/acs.jmedchem.3c00245 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine