Compound Detail
CHEMBL4215742
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Basic Information
| ChEMBL ID | CHEMBL4215742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKPSTNOENWFZGP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
354.2
MW (Da)
4.34
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor alpha CHEMBL2792 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
| Retinoic acid receptor beta CHEMBL3266 | EC50 | 5.91 | 5.91 | 1227.0 | 1 |
| Retinoic acid receptor gamma CHEMBL4177 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| F | 35.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor alpha | EC50 | = | 46.0 | nM | 7.34 | Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after ... | 30792038 |
| Retinoic acid receptor beta | EC50 | = | 1227.0 | nM | 5.91 | Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2... | 30792038 |
| Retinoic acid receptor gamma | EC50 | = | 30000.0 | nM | 4.52 | Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ... | 30792038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29288071 | 10.1016/j.bmc.2017.12.015 | Rattus norvegicus | 3 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | ADMET | 2 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | Unchecked | 2 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Unchecked | 2 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | No relevant target | 1 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | Retinoic acid receptor gamma | 1 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | Retinoic acid receptor beta | 1 |
| 29288071 | 10.1016/j.bmc.2017.12.015 | Retinoic acid receptor alpha | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor beta | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor alpha | 1 |
| 30792038 | 10.1016/j.bmcl.2019.02.011 | Retinoic acid receptor gamma | 1 |
Data from ChEMBL 36 via Core Engine