RETINOL
ID: CHEMBL986
Name: RETINOL
Max Phase:
Approved
Learn more
Molecular Formula: C20H30O
Molecular Weight: 286.46
Molecule Type: Small molecule
Synonyms and Trade Names:
NSC-122759
OLEOVITAMIN A
Retinol
RETINOL
RETINOL ACETATE
Molfile:
Canonical SMILES:
Standard InChI:
Standard InChI Key:
Click on a chip to see all the compounds that belong to the
corresponding source.
Scientific Literature
PubChem BioAssays
Open TG-GATEs
SARS-CoV-2 Screening Data
United States Adopted Names (USAN)
Gene Expression Atlas Compounds (EMBL-EBI)
WHO Anatomical Therapeutic Chemical (ATC) Classification of Drugs
FDA Orange Book Drugs
Clinical Candidate Compounds
SureChEMBL Patent Bioactivity Data
British National Formulary (BNF)
Fraunhofer Institute HDAC6 screening
Karolinska Institute dNTPase SAMHD1 screening
Alternative forms of compound CHEMBL986
5
Showing 1-5
out of 19 records
# | MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|---|---|---|---|---|---|
1. |
Nasal Obstruction
|
Nasal congestion
| 4 | |||
2. |
Eye Diseases
|
eye disease
| 4 | |||
3. |
Acne Vulgaris
|
acne
| 4 | |||
4. |
Diarrhea
|
diarrheal disease
| 3 | |||
5. |
Vitamin A Deficiency
|
vitamin A deficiency
| 3 |
Showing 1-5
out of 19 records
Compounds similar to CHEMBL986
Compounds with at least 85% similarity.
1
2
3
4
1 out of 4
Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.
Bioactivity Summary
Total
1702
WEIGHT
Potency
AC50
GI50
ALB
ALBGLOB
ALP
APTT
BASOLE
BILDIR
BILI
CALCIUM
CHOL
EOSLE
GLUC
HGB
LDH
LYMLE
POTASSIUM
RETIRBC
Other
Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.
Assay Summary
Total
290
F - Functional
B - Binding
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.
Target Summary
Total
166
N/A
Membrane receptor
Enzyme
Transcription factor
Ion channel
Transporter
Unclassified protein
Secreted protein
Epigenetic regulator
Other cytosolic protein
Histogram Settings
|
Total
31
Journal:
J Med Chem
N/A
Eur J Med Chem
Bioorg Med Chem Lett
J Nat Prod
Annu Rev Pharmacol Toxicol
Gastroenterol Clin Biol
Antimicrob Agents Chemother
Bioorg Med Chem
Med Chem Res
Toxicol Mech Methods
Chem Res Toxicol
PLoS Comput Biol
Mol Pharmacol
Drug Discov Today
Nat Commun
iScience
The table below displays ChEMBL targets which are predicted to interact with RETINOL (CHEMBL986). The target prediction returns four classes: ‘active’ or ‘inactive’ depending on whether or not RETINOL (CHEMBL986) is predicted to interact or not with the target. The value returned can also be 'empty' if the model was not able to predict the compound or 'both' if it could not conclude. The predictions are given at three different confidence levels. More information on the methodology is available at: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0325-4
Target | Target Pref. Name | Confidence 70% | Confidence 80% | Confidence 90% | Activity Threshold |
---|---|---|---|---|---|
CHEMBL2902 | Dihydrofolate reductase | inactive | inactive | inactive | 6 |
CHEMBL2725 | Beta-lactamase | inactive | inactive | both | 6 |
CHEMBL5062 | Coagulation factor X | empty | empty | empty | 6.5 |
CHEMBL1947 | Thyroid hormone receptor beta-1 | empty | empty | inactive | 7 |
CHEMBL2157850 | Ubiquitin carboxyl-terminal hydrolase 7 | inactive | inactive | inactive | 6 |
Molecular Weight:
286.46
Molecular Weight (Monoisotopic):
286.2297
AlogP:
5.51
#Rotatable Bonds:
5
Polar Surface Area:
20.23
Molecular Species:
NEUTRAL
HBA:
1
HBD:
1
#RO5 Violations:
1
HBA (Lipinski):
1
HBD (Lipinski):
1
#RO5 Violations (Lipinski):
1
CX Acidic pKa:
--
CX Basic pKa:
--
CX LogP:
4.69
CX LogD:
4.69
Aromatic Rings:
0
Heavy Atoms:
21
QED Weighted:
0.66
Np Likeness Score:
2.61
Alert Set | Priority | Alerts |
---|---|---|
Glaxo | 8 | |
BMS | 7 | |
Dundee | 4 | |
MLSMR | 3 |
S -
SENSORY ORGANS
S01 -
OPHTHALMOLOGICALS
S01X -
OTHER OPHTHALMOLOGICALS
S01XA -
Other ophthalmologicals
S01XA02 -
retinol
UniChem Connectivity Layer Cross References for
CHEMBL986
Columns Legend:
- S: stereochemical difference.
- I: isotopic difference.
- P: protonation differences identified.
Match | Identical Component | S | I | P |
---|---|---|---|---|
CHEMBL315745 | ||||
CHEMBL541675 | ||||
PP7 | ||||
ZINC000026501085 | ||||
ZINC000026501088 |

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