Compound Detail
CHEMBL454399
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Basic Information
| ChEMBL ID | CHEMBL454399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHLBFMGCPZKUEL-YSMBQZINSA-N |
| Parent Compound | CHEMBL1186212 |
| Active Moiety | CHEMBL1186212 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.86
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human UCI101 cells after 48 hrs by alamar blue assay | 19117761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19117761 | 10.1016/j.bmc.2008.12.002 | NON-PROTEIN TARGET | 1 |
| 19117761 | 10.1016/j.bmc.2008.12.002 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine