Compound Detail
CHEMBL401368
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Basic Information
| ChEMBL ID | CHEMBL401368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVSGSHGXUXLQNS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
217.0
MW (Da)
1.67
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 20300.0 | nM | 4.69 | DPPH radical scavenging activity | 18088100 |
| DLD-1 | IC50 | = | 27900.0 | nM | 4.55 | Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay | 15387639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18088100 | 10.1021/np070281p | No relevant target | 1 |
| 15387639 | 10.1021/np0305268 | DLD-1 | 1 |
| 15387639 | 10.1021/np0305268 | HCT-116 | 1 |
| 30711829 | 10.1016/j.ejmech.2019.01.057 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine