Compound Detail
CHEMBL4454956
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Basic Information
| ChEMBL ID | CHEMBL4454956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASEDRENIXYQKTG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
364.6
MW (Da)
3.64
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL4931 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
| 7-dehydrocholesterol reductase CHEMBL2169735 | IC50 | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 5.3 | nM | 8.28 | Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... | 31070915 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | IC50 | = | 9.36 | nM | 8.03 | Inhibition of EBP (unknown origin) | 33445154 |
| 7-dehydrocholesterol reductase | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of DHCR7 (unknown origin) | 33445154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31070915 | 10.1021/acs.jmedchem.9b00532 | DLD-1 | 1 |
| 31070915 | 10.1021/acs.jmedchem.9b00532 | HCT-116 | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | 7-dehydrocholesterol reductase | 1 |
Data from ChEMBL 36 via Core Engine