Compound Detail
CHEMBL4172693
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Basic Information
| ChEMBL ID | CHEMBL4172693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXZOZMKDJANHRG-PRJMDXOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
276.2
MW (Da)
-1.42
ALogP
7
HBA
4
HBD
115.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SNU-638 CHEMBL614935 | IC50 | 4.56 | 4.56 | 27790.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.36 | 4.36 | 43730.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.28 | 4.28 | 52340.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.17 | 4.17 | 67720.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 4.14 | 4.14 | 71570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SNU-638 | IC50 | = | 27790.0 | nM | 4.56 | Cytotoxicity against human SNU638 cells assessed as decrease in cell viability a... | 29906687 |
| PC-3 | IC50 | = | 43730.0 | nM | 4.36 | Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... | 29906687 |
| HCT-116 | IC50 | = | 52340.0 | nM | 4.28 | Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a... | 29906687 |
| MDA-MB-231 | IC50 | = | 67720.0 | nM | 4.17 | Cytotoxicity against human MDA-MB-231 cells assessed as decrease in cell viabili... | 29906687 |
| SK-HEP1 | IC50 | = | 71570.0 | nM | 4.14 | Cytotoxicity against human SKHEP1 cells assessed as decrease in cell viability a... | 29906687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29906687 | 10.1016/j.ejmech.2018.06.003 | A549 | 1 |
| 29906687 | 10.1016/j.ejmech.2018.06.003 | HCT-116 | 1 |
| 29906687 | 10.1016/j.ejmech.2018.06.003 | SNU-638 | 1 |
| 29906687 | 10.1016/j.ejmech.2018.06.003 | MDA-MB-231 | 1 |
| 29906687 | 10.1016/j.ejmech.2018.06.003 | SK-HEP1 | 1 |
| 29906687 | 10.1016/j.ejmech.2018.06.003 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine