Compound Detail
CHEMBL451039
RETINYLRETINOATE Enter ChEMBL ID:
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CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1
Basic Information
| ChEMBL ID | CHEMBL451039 |
| Name | RETINYLRETINOATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNCTWCFXYGJGKU-CHOOPKNISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.9
MW (Da)
11.59
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human normal fibroblast after 1 day by MTT assay | 18511283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18511283 | 10.1016/j.bmc.2008.05.005 | Fibroblast | 3 |
| 18511283 | 10.1016/j.bmc.2008.05.005 | No relevant target | 2 |
| 18511283 | 10.1016/j.bmc.2008.05.005 | ADMET | 2 |
| 18511283 | 10.1016/j.bmc.2008.05.005 | HaCaT | 2 |
| 18511283 | 10.1016/j.bmc.2008.05.005 | Retinoic acid receptor alpha | 1 |
| 18511283 | 10.1016/j.bmc.2008.05.005 | Transcription factor Jun | 1 |
Data from ChEMBL 36 via Core Engine