Compound Detail
CHEMBL425027
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Basic Information
| ChEMBL ID | CHEMBL425027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXBKPYIEQLLNBK-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
2
PK Parameters
19
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
5.95
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.58
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.9
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 6.9 | 6.165 | 125.9 | 4 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 5.6 | 5.6 | 2511.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor beta | EC50 | = | 125.89 | nM | 6.9 | Transcriptional activity against RARbeta2 | 16302793 |
| Retinoic acid receptor beta | EC50 | = | 125.89 | nM | 6.9 | Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay | 19239230 |
| Retinoic acid receptor beta | EC50 | = | 1995.26 | nM | 5.7 | Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay | 19239230 |
| Retinoic acid receptor alpha | EC50 | = | 2511.89 | nM | 5.6 | Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay | 19239230 |
| Retinoic acid receptor beta | EC50 | = | 6900.0 | nM | 5.16 | Agonist activity at human RAR-beta2 receptor | 35033884 |
| NON-PROTEIN TARGET | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human MT3 cells after 48 hrs by MTT assay | 20405849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19239230 | 10.1021/jm801532e | Retinoic acid receptor beta | 5 |
| 16302793 | 10.1021/jm050891r | Retinoic acid receptor beta | 4 |
| 19239230 | 10.1021/jm801532e | Unchecked | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19239230 | 10.1021/jm801532e | No relevant target | 3 |
| 19239230 | 10.1021/jm801532e | MCF7 | 2 |
| 19239230 | 10.1021/jm801532e | Retinoic acid receptor alpha | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19239230 | 10.1021/jm801532e | Liver microsomes | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 35033884 | 10.1016/j.bmc.2022.116614 | Retinoic acid receptor beta | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | No relevant target | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 20405849 | 10.1021/jm100190c | COLO 205 | 1 |
| 20405849 | 10.1021/jm100190c | HT-29 | 1 |
| 20405849 | 10.1021/jm100190c | NON-PROTEIN TARGET | 1 |
| 19239230 | 10.1021/jm801532e | Retinoic acid receptor gamma | 1 |
| 16302793 | 10.1021/jm050891r | MCF7 | 1 |
| 16302793 | 10.1021/jm050891r | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine