Compound Detail
CHEMBL1023
BEXAROTENE 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL1023 |
| Name | BEXAROTENE |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | NAVMQTYZDKMPEU-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
323
Targets
773
Activities
4
Assay Types
5
PK Parameters
20
Publications
9
Known Names
20
Indications
1
Mechanisms
Molecular Properties
348.5
MW (Da)
6.10
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 1999 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Retinoid X receptor agonist | AGONIST | Retinoid X receptor | ✓ | ✓ |
Indications
Lymphoma, T-Cell Lymphoma, T-Cell, Cutaneous Neoplasms Carcinoma, Non-Small-Cell Lung Cognitive Dysfunction Lymphoma Lymphoma, Large-Cell, Anaplastic Mycosis Fungoides Psychotic Disorders Schizophrenia Alopecia Areata Alzheimer Disease Breast Neoplasms Leukemia Leukemia, Myeloid, Acute Lung Neoplasms Myelodysplastic Syndromes Myelodysplastic-Myeloproliferative Diseases Parapsoriasis Psoriasis
ATC Classification
L01XF03
bexarotene
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Drug Warnings
Black Box Warning
teratogenicity
Activity Summary
IC50 678 meas. best 9.18
EC50 59 meas. best 8.57
Ki 24 meas. best 8.23
Kd 12 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SIG-M5 CHEMBL2366251 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | EC50 | 8.57 | 7.5184 | 2.7 | 25 |
| Nuclear receptor subfamily 4 group A member 2/Retinoic acid receptor RXR-alpha CHEMBL3885613 | EC50 | 8.3 | 8.15 | 5.0 | 2 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | Ki | 8.23 | 7.8633 | 5.9 | 3 |
| Retinoic acid receptor alpha CHEMBL2055 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | Ki | 8.08 | 7.57 | 8.3 | 4 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Kd | 7.85 | 7.0113 | 14.0 | 8 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | Ki | 7.85 | 7.1789 | 14.0 | 9 |
| Retinoic acid receptor RXR-gamma CHEMBL2004 | EC50 | 7.7 | 7.5456 | 20.0 | 9 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | EC50 | 7.7 | 7.6667 | 20.0 | 3 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Kd | 7.68 | 7.68 | 21.0 | 2 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Retinoic acid receptor RXR-beta CHEMBL1870 | EC50 | 7.62 | 7.5356 | 24.0 | 9 |
| Retinoic acid receptor RXR-beta CHEMBL4047 | EC50 | 7.62 | 7.6067 | 24.0 | 3 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Kd | 7.54 | 7.54 | 29.0 | 2 |
| Retinoic acid receptor RXR-gamma CHEMBL4402 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL3084 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL4431 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | Ki | 7.3 | 6.285 | 50.0 | 2 |
| DK-MG CHEMBL1075433 | IC50 | 7.29 | 7.29 | 51.2 | 1 |
| Retinoid X receptor CHEMBL2363070 | EC50 | 7.28 | 7.28 | 52.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | Ki | 6.89 | 6.19 | 130.0 | 2 |
| EKVX CHEMBL614487 | IC50 | 6.78 | 6.78 | 164.7 | 1 |
| Retinoic acid receptor alpha CHEMBL2055 | Ki | 6.75 | 6.005 | 180.0 | 2 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.71 | 6.71 | 196.0 | 1 |
| Retinoic acid receptor beta CHEMBL2008 | EC50 | 6.55 | 6.55 | 282.0 | 1 |
| RXR alpha/PPAR gamma CHEMBL2111394 | IC50 | 6.41 | 6.41 | 389.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 6.36 | 6.36 | 434.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.34 | 6.34 | 452.6 | 1 |
| EW-13 CHEMBL2366124 | IC50 | 6.31 | 6.31 | 485.1 | 1 |
| MEL-HO CHEMBL1075500 | IC50 | 6.28 | 6.28 | 531.0 | 1 |
| Retinoic acid receptor RXR-alpha CHEMBL2061 | IC50 | 6.2 | 6.2 | 632.0 | 1 |
| Retinoic acid receptor gamma CHEMBL2003 | EC50 | 6.19 | 6.19 | 648.0 | 1 |
| MG-63 CHEMBL614347 | IC50 | 6.1 | 6.1 | 788.8 | 1 |
| OCUB-M CHEMBL2366121 | IC50 | 5.99 | 5.99 | 1021.9 | 1 |
| LB771-HNC CHEMBL2366099 | IC50 | 5.6 | 5.6 | 2501.2 | 1 |
| ATN-1 CHEMBL2366277 | IC50 | 5.48 | 5.48 | 3341.6 | 1 |
| ES4 CHEMBL2366118 | IC50 | 5.42 | 5.42 | 3768.2 | 1 |
| CAL-12T CHEMBL1075406 | IC50 | 5.4 | 5.4 | 3962.1 | 1 |
| PSN1 CHEMBL614241 | IC50 | 5.4 | 5.4 | 4004.2 | 1 |
| NCI-H2122 CHEMBL1075533 | IC50 | 5.31 | 5.31 | 4941.1 | 1 |
| KYSE-180 CHEMBL1075485 | IC50 | 5.3 | 5.3 | 5027.3 | 1 |
| SF-295 CHEMBL614908 | IC50 | 5.29 | 5.29 | 5165.9 | 1 |
| SH-4 CHEMBL2366309 | IC50 | 5.28 | 5.28 | 5311.3 | 1 |
| ALL-PO CHEMBL2366294 | IC50 | 5.23 | 5.23 | 5855.0 | 1 |
| Cytochrome P450 26B1 CHEMBL3713687 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.23 | 5.23 | 5915.8 | 1 |
| A-427 CHEMBL614515 | IC50 | 5.22 | 5.22 | 5972.5 | 1 |
| NOS-1 CHEMBL2366141 | IC50 | 5.16 | 5.16 | 6917.4 | 1 |
| TYK-nu CHEMBL1075601 | IC50 | 5.15 | 5.15 | 7109.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1910.0 | ng/g.hr | Mus musculus |
| AUC | 1834.0 | ng/g.hr | Mus musculus |
| Cmax | 3390.0 | nM | Homo sapiens |
| Cmax | 1721.71 | nM | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine