Compound Detail
CHEMBL116886
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Basic Information
| ChEMBL ID | CHEMBL116886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMHYUNDXKUCCIA-UHFFFAOYSA-N |
8
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
355.5
MW (Da)
5.59
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.78
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.38
Kd 3 meas. best 7.5
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL3084 | Kd | 7.5 | 7.5 | 32.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 7.38 | 7.38 | 42.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 7.24 | 7.24 | 57.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Kd | 7.14 | 7.14 | 73.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Kd | 7.06 | 7.06 | 87.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 32.0 | nM | 7.5 | Dissociation constant for binding to Retinoid X receptor alpha | 8784454 |
| Retinoic acid receptor RXR-gamma | EC50 | = | 42.0 | nM | 7.38 | Transcriptional activation of Retinoid X receptor RXR gamma | 8784454 |
| Retinoic acid receptor RXR-alpha | EC50 | = | 54.0 | nM | 7.27 | Transcriptional activation of Retinoid X receptor RXR alpha | 8784454 |
| Retinoic acid receptor RXR-beta | EC50 | = | 57.0 | nM | 7.24 | Transcriptional activation of Retinoid X receptor RXR beta | 8784454 |
| Retinoic acid receptor RXR-gamma | Kd | = | 73.0 | nM | 7.14 | Dissociation constant for binding to Retinoid X receptor gamma | 8784454 |
| Retinoic acid receptor RXR-beta | Kd | = | 87.0 | nM | 7.06 | Dissociation constant for binding to Retinoid X receptor beta | 8784454 |
| HL-60 | EC50 | = | 100.0 | nM | 7.0 | Induction of transglutaminase (TGase) activity in HL-60 cells | 8784454 |
| Mus musculus | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Chondrogenesis in day 11 embryonic limb bud cells | 8784454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor alpha | 2 |
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor beta | 2 |
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor gamma | 2 |
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor RXR-alpha | 2 |
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor RXR-beta | 2 |
| 8784454 | 10.1021/jm960386h | Retinoic acid receptor RXR-gamma | 2 |
| 8784454 | 10.1021/jm960386h | HL-60 | 1 |
| 8784454 | 10.1021/jm960386h | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine