Compound Detail
CHEMBL4517711
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Basic Information
| ChEMBL ID | CHEMBL4517711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKMPZJCYMMCESN-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
4.14
ALogP
6
HBA
4
HBD
134.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 10.37 | 10.37 | 0.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 9.8 | 8.9167 | 0.2 | 3 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.83 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 22.5 | % | Rattus norvegicus |
| T1/2 | 6.22 | hr | Rattus norvegicus |
| Tmax | 0.28 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 0.043 | nM | 10.37 | Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... | 30939008 |
| BaF3 | IC50 | = | 0.16 | nM | 9.8 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD mutant me... | 30939008 |
| BaF3 | IC50 | = | 2.35 | nM | 8.63 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-F691L mut... | 30939008 |
| BaF3 | IC50 | = | 4.83 | nM | 8.32 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-D835V mut... | 30939008 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as... | 30939008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30939008 | 10.1021/acs.jmedchem.9b00223 | ADMET | 4 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | MOLM-13 | 3 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | BaF3 | 3 |
| 30939008 | 10.1021/acs.jmedchem.9b00223 | MV4-11 | 2 |
| 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