Compound Detail
CHEMBL3891815
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Basic Information
| ChEMBL ID | CHEMBL3891815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQUVDAXXESUSBC-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
5.89
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.36
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Kd 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor gamma CHEMBL2003 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Kd | 8.4 | 8.4 | 4.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 7.46 | 7.46 | 35.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0001 | - | Not specified |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor gamma | Kd | = | 2.0 | nM | 8.7 | Activation of RARgamma (unknown origin) expressed in human HeLa cells co-express... | - |
| Retinoic acid receptor beta | Kd | = | 4.0 | nM | 8.4 | Activation of RARbeta (unknown origin) expressed in human HeLa cells co-expressi... | - |
| Retinoic acid receptor gamma | EC50 | = | 20.0 | nM | 7.7 | Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) lig... | 29706423 |
| Retinoic acid receptor beta | EC50 | = | 35.0 | nM | 7.46 | Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) liga... | 29706423 |
| Retinoic acid receptor alpha | Kd | = | 250.0 | nM | 6.6 | Activation of RARalpha (unknown origin) expressed in human HeLa cells co-express... | - |
| Retinoic acid receptor alpha | EC50 | = | 270.0 | nM | 6.57 | Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) lig... | 29706423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29706423 | 10.1016/j.bmcl.2018.04.036 | Unchecked | 2 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | Retinoic acid receptor gamma | 1 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | Retinoic acid receptor alpha | 1 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | Retinoic acid receptor beta | 1 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | Hepatocyte | 1 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | No relevant target | 1 |
| 29706423 | 10.1016/j.bmcl.2018.04.036 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine