Compound Detail
CHEMBL561897
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Basic Information
| ChEMBL ID | CHEMBL561897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKIAEPIRNDLKAV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1197184 |
| Active Moiety | CHEMBL1197184 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.47
ALogP
7
HBA
0
HBD
62.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 200.0 | nM | 6.7 | Growth inhibition of human KB cells by methylene blue assay | 19507860 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19507860 | 10.1021/jm801649y | KB | 1 |
Data from ChEMBL 36 via Core Engine