Compound Detail
CHEMBL1688383
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Basic Information
| ChEMBL ID | CHEMBL1688383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUCWZKDTWSKUAW-UHFFFAOYSA-N |
2
Targets
6
Activities
4
Assay Types
1
PK Parameters
14
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
5.10
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.71
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.72
Kd 2 meas. best 6.47
IC50 1 meas. best 6.41
Ki 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.72 | 7.72 | 19.0 | 2 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 6.74 | 6.74 | 182.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 6.47 | 6.18 | 340.0 | 2 |
| RXR alpha/PPAR gamma CHEMBL2111394 | IC50 | 6.41 | 6.41 | 393.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1140.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at RXRalpha transfected in human COS1 cells after 18 hrs by luc... | 24900241 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 19.0 | nM | 7.72 | Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated ... | 25815156 |
| Retinoic acid receptor RXR-alpha | Ki | = | 182.0 | nM | 6.74 | Displacement of CU-6PMN from human RXRalpha LBD incubated for 2 hrs by fluoresce... | 31483660 |
| Retinoic acid receptor RXR-alpha | Kd | = | 340.0 | nM | 6.47 | Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... | 36923911 |
| RXR alpha/PPAR gamma | IC50 | = | 393.7 | nM | 6.41 | Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXR... | 36923911 |
| Retinoic acid receptor RXR-alpha | Kd | = | 1300.0 | nM | 5.89 | Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... | 36923911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36923911 | 10.1021/acsmedchemlett.2c00509 | Retinoic acid receptor RXR-alpha | 8 |
| 24900241 | 10.1021/ml100184k | Retinoic acid receptor RXR-alpha | 4 |
| 25815156 | 10.1021/ml500511m | Retinoic acid receptor RXR-alpha | 2 |
| 24900241 | 10.1021/ml100184k | Peroxisome proliferator-activated receptor gamma | 1 |
| 24900241 | 10.1021/ml100184k | Oxysterols receptor LXR-alpha | 1 |
| 24900241 | 10.1021/ml100184k | RXR alpha/PPAR gamma | 1 |
| 24900278 | 10.1021/ml200197e | Retinoic acid receptor RXR-alpha | 1 |
| 25815156 | 10.1021/ml500511m | Nucleic Acid | 1 |
| 25815156 | 10.1021/ml500511m | Brain | 1 |
| 25815156 | 10.1021/ml500511m | Plasma | 1 |
| 25815156 | 10.1021/ml500511m | No relevant target | 1 |
| 25815156 | 10.1021/ml500511m | Blood | 1 |
| 31483660 | 10.1021/acs.jmedchem.9b00995 | Retinoic acid receptor RXR-alpha | 1 |
| 36923911 | 10.1021/acsmedchemlett.2c00509 | RXR alpha/PPAR gamma | 1 |
Data from ChEMBL 36 via Core Engine