Compound Detail
CHEMBL2046880
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COCCOc1cc2ncnc(Sc3nnc(NC(=O)Nc4ccc(C(F)(F)F)cc4)s3)c2cc1OCCOC
Basic Information
| ChEMBL ID | CHEMBL2046880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKQPDXHEGRBDQS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.6
MW (Da)
5.35
ALogP
11
HBA
2
HBD
129.6
PSA (Ų)
0.13
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 300.0 | nM | 6.52 | 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