Compound Detail
CHEMBL144058
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Basic Information
| ChEMBL ID | CHEMBL144058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHCDZDYMLCAHIV-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
4.39
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 5.29
IC50 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 5.29 | 5.29 | 5100.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Kd | 5.06 | 5.06 | 8800.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Kd | 4.68 | 4.68 | 21000.0 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Kd | 4.55 | 4.55 | 28000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.12 | 4.12 | 75000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Retinoic acid receptor RXR-alpha | Kd | = | 5100.0 | nM | 5.29 | In vitro binding affinity for Retinoid X receptor RXR alpha | 10585206 |
| Retinoic acid receptor gamma | Kd | = | 8800.0 | nM | 5.06 | In vitro binding affinity for Retinoic acid receptor RAR gamma | 10585206 |
| Retinoic acid receptor beta | Kd | = | 21000.0 | nM | 4.68 | In vitro binding affinity for Retinoic acid receptor RAR beta | 10585206 |
| Retinoic acid receptor alpha | Kd | = | 28000.0 | nM | 4.55 | In vitro binding affinity for Retinoic acid receptor RAR alpha | 10585206 |
| HL-60 | IC50 | = | 75000.0 | nM | 4.12 | Cytostatic activity against HL-60 cells | 10585206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10585206 | 10.1021/jm991059n | HL-60 | 4 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-alpha | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-beta | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor RXR-gamma | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor alpha | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor beta | 2 |
| 10585206 | 10.1021/jm991059n | Retinoic acid receptor gamma | 2 |
Data from ChEMBL 36 via Core Engine