Compound Detail
CHEMBL2046723
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COCCOc1cc2ncnc(Sc3nc(CC(=O)Nc4cccc(C(F)(F)F)c4)cs3)c2cc1OCCOC
Basic Information
| ChEMBL ID | CHEMBL2046723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPVPXEHWDBLSSM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
5.49
ALogP
10
HBA
1
HBD
104.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 830.0 | nM | 6.08 | Cytotoxicity against FLT3-dependent human MV4-11 cells after 72 hrs by MTT assay | 22452518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22452518 | 10.1021/jm300042x | MV4-11 | 1 |
| 22452518 | 10.1021/jm300042x | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine