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:
Alternative forms of compound CHEMBL986
Click the button below to see the parent and its alternative forms in a new page.

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Parent:

RETINOL
Alternative Forms:

GILDEURETINOL
1
1 out of 1
Showing 1-5 out of 19 records
#MESH IDMESH HeadingEFO IDsEFO TermsMax Phase for IndicationReferences
1.
Nasal Obstruction
Nasal congestion
4
2.
Eye Diseases
eye disease
4
3.
Acne Vulgaris
acne
4
4.
Diarrhea
diarrheal disease
3
FromClinicalTrials
5.
Vitamin A Deficiency
vitamin A deficiency
3
FromClinicalTrials
Showing 1-5 out of 19 records
Compounds similar to CHEMBL986
Compounds with at least 85% similarity.


GILDEURETINOL
Similarity: 100.00
1
ZURETINOL
Similarity: 100.00
2

Similarity: 100.00
3

Similarity: 100.00
4
1 out of 4
Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.
Bioactivity Summary
WEIGHT Potency Other
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
F - Func... B - Binding A - ADME T - Toxi...
Total
290
F - Functional
B - Binding
A - ADME
T - Toxicity
P - Physicochemical
Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.
Target Summary
N/A Membrane... Enzyme Transcri...
Total
166
N/A
Membrane receptor
Enzyme
Transcription factor
Ion channel
Transporter
Unclassified protein
Secreted protein
Epigenetic regulator
Other cytosolic protein
Histogram Settings


0.83 1.67 2.5 3.33 4.17 5 1978 1979 1980 1981 1982 1983 1984 1985 1986 1987 1988 1989 1990 1991 33... Year→
|
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

TargetTarget Pref. NameConfidence 70%Confidence 80%Confidence 90%Activity Threshold
CHEMBL2902Dihydrofolate reductaseinactiveinactiveinactive6
CHEMBL2725Beta-lactamaseinactiveinactiveboth6
CHEMBL5062Coagulation factor Xemptyemptyempty6.5
CHEMBL1947Thyroid hormone receptor beta-1emptyemptyinactive7
CHEMBL2157850Ubiquitin carboxyl-terminal hydrolase 7inactiveinactiveinactive6
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 SetPriorityAlerts
Glaxo8
Alert ID: 79253639 Alert Name: N2 Polyenes
1
1 out of 1
BMS7
Alert ID: 81235110 Alert Name: polyene
1
1 out of 1
Dundee4
Alert ID: 80731714 Alert Name: polyene
1
1 out of 1
MLSMR3
Alert ID: 82148124 Alert Name: Long aliphatic chain
1
Alert ID: 82679479 Alert Name: polyene
2
1 - 2 out of 2
UniChem Connectivity Layer Cross References for CHEMBL986

Columns Legend:

  • S: stereochemical difference.
  • I: isotopic difference.
  • P: protonation differences identified.


ChEMBL
PDBe (Protein Data Bank Europe)
ZINC
MatchIdentical ComponentSIP
CHEMBL315745
CHEMBL541675
PP7
ZINC000026501085
ZINC000026501088
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