Compound Detail
CHEMBL1080798
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Basic Information
| ChEMBL ID | CHEMBL1080798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGCVUMRAPMFWDT-SNVBAGLBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
316.3
MW (Da)
2.25
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.05 | 4.05 | 89500.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.02 | 4.02 | 96200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 89500.0 | nM | 4.05 | Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay | 19689125 |
| HT-1080 | IC50 | = | 96200.0 | nM | 4.02 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 19689125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19689125 | 10.1021/np9003323 | NON-PROTEIN TARGET | 2 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | Unchecked | 2 |
| 19689125 | 10.1021/np9003323 | A549 | 1 |
| 19689125 | 10.1021/np9003323 | HT-1080 | 1 |
| 19689125 | 10.1021/np9003323 | PANC-1 | 1 |
| 19689125 | 10.1021/np9003323 | HeLa | 1 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | HUVEC | 1 |
| 30951308 | 10.1021/acs.jnatprod.8b00989 | Y79 | 1 |
Data from ChEMBL 36 via Core Engine