Compound Detail
CHEMBL4438587
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CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCN4CCN(S(C)(=O)=O)CC4)c4ncnc(N)c34)cc2)no1
Basic Information
| ChEMBL ID | CHEMBL4438587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVXYAYJWZXEYLC-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
3.19
ALogP
10
HBA
3
HBD
164.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.45 | 7.4333 | 3.6 | 3 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 3.59 | nM | 8.45 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD mutant me... | 30939008 |
| MOLM-13 | IC50 | = | 10.6 | nM | 7.97 | Antiproliferative activity against human MOLM13 cells harboring FLT3-ITD mutant ... | 30939008 |
| MV4-11 | IC50 | = | 14.17 | nM | 7.85 | Antiproliferative activity against human MV4-11 cells harboring FLT3-ITD mutant ... | 30939008 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as... | 30939008 |
| BaF3 | IC50 | = | 85.99 | nM | 7.07 | Antiproliferative activity against mouse BAF3 cells harboring FLT3-ITD-F691L mut... | 30939008 |
| BaF3 | IC50 | = | 166.5 | nM | 6.78 | 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