Compound Detail
CHEMBL468647
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Basic Information
| ChEMBL ID | CHEMBL468647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIXSZXOSDLWBNF-NTUHNPAUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
363.3
MW (Da)
4.10
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 7.37 | 7.37 | 42.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.42 | 4.42 | 38400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 32.0 | nM | 7.5 | Cytotoxic activity against human HT29 cells after 72 hrs by sulforhodamine B tes... | 18396857 |
| NCI-H460 | IC50 | = | 42.6 | nM | 7.37 | Cytotoxic activity against human NCI-H460 cells after 72 hrs by sulforhodamine B... | 18396857 |
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of tubulin aggregation | 18396857 |
| NON-PROTEIN TARGET | IC50 | = | 38400.0 | nM | 4.42 | Antiproliferative activity against bovine microvascular endothelial cells | 18396857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18396857 | 10.1021/jm701362m | NCI-H460 | 5 |
| 18396857 | 10.1021/jm701362m | NON-PROTEIN TARGET | 1 |
| 18396857 | 10.1021/jm701362m | Unchecked | 1 |
| 18396857 | 10.1021/jm701362m | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine