Compound Detail
CHEMBL451835
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Basic Information
| ChEMBL ID | CHEMBL451835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQVLOWLEEHYBJH-UHFFFAOYSA-N |
6
Targets
6
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
332.4
MW (Da)
5.13
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.73
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.52
IC50 2 meas. best 5.91
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 9.22 | 9.22 | 0.6 | 1 |
| Cellular retinoic acid-binding protein 2 CHEMBL2692 | Kd | 6.8 | 6.8 | 160.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor beta | EC50 | = | 0.3 | nM | 9.52 | Activity at human RARbeta ligand binding domain expressed in COS7 cells co-trans... | 19058965 |
| Retinoic acid receptor alpha | EC50 | = | 0.6 | nM | 9.22 | Activity at human RARalpha ligand binding domain expressed in COS7 cells co-tran... | 19058965 |
| Retinoic acid receptor gamma | EC50 | = | 0.6 | nM | 9.22 | Activity at human RARgamma ligand binding domain expressed in COS7 cells co-tran... | 19058965 |
| Cellular retinoic acid-binding protein 2 | Kd | = | 160.0 | nM | 6.8 | Displacement of DC271 from CRABP2 (unknown origin) by fluorescence assay | 30613343 |
| Cytochrome P450 3A4 | IC50 | = | 1220.0 | nM | 5.91 | Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, ... | - |
| Cytochrome P450 26A1 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP2... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor alpha | 2 |
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor beta | 2 |
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor gamma | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor RXR-alpha | 1 |
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor RXR-beta | 1 |
| 19058965 | 10.1016/j.bmcl.2008.11.040 | Retinoic acid receptor RXR-gamma | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30613343 | 10.1021/acsmedchemlett.8b00420 | Cellular retinoic acid-binding protein 2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine