Compound Detail
CHEMBL4216904
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Basic Information
| ChEMBL ID | CHEMBL4216904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AANFHDFOMFRLLR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
4.55
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.29
IC50 2 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor gamma CHEMBL2003 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 5.78 | 5.78 | 1650.0 | 1 |
| Cytochrome P450 26A1 CHEMBL5141 | IC50 | 4.83 | 4.83 | 14800.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.41 | 4.41 | 39000.0 | 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 | EC50 | = | 51.0 | nM | 7.29 | Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) lig... | 29706423 |
| Retinoic acid receptor beta | EC50 | = | 1650.0 | nM | 5.78 | Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) liga... | 29706423 |
| Cytochrome P450 26A1 | IC50 | = | 14800.0 | nM | 4.83 | Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP2... | - |
| Cytochrome P450 3A4 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, ... | - |
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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine