Navigation

RETINOL

Compound

Name and Classification

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

Representations

Molfile:

Canonical SMILES:

Standard InChI:

Standard InChI Key:

Sources

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

Alternative forms of compound CHEMBL986

Click the button below to see the parent and its alternative forms in a new page.

Browse All

Parent:

CHEMBL986

RETINOL

Alternative Forms:

CHEMBL5314606

GILDEURETINOL

1 out of 1

Similar Compounds

Compounds similar to CHEMBL986

Compounds with at least 85% similarity.

Browse All REST Service Call

CHEMBL5314606

GILDEURETINOL
Similarity: 100.00

CHEMBL4802238

ZURETINOL
Similarity: 100.00

CHEMBL1595345

Similarity: 100.00

CHEMBL1454290

Similarity: 100.00

1 out of 4

Activity Charts

Include data from Alt. Forms

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

Include data from Alt. Forms

Showing data from CHEMBL986 (RETINOL) and its 1 alternative forms.

Assay Summary

Total

290

F - Functional

B - Binding

A - ADME

T - Toxicity

P - Physicochemical

Include data from Alt. Forms

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

Literature

Histogram Settings

Interval Size (1)

Total

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

Items with no Year (2)

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

Calculated Properties

Molecular Weight:

286.46

Molecular Weight (Monoisotopic):

286.2297

AlogP:

5.51

#Rotatable Bonds:

Polar Surface Area:

20.23

Molecular Species:

NEUTRAL

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

4.69

CX LogD:

4.69

Aromatic Rings:

Heavy Atoms:

QED Weighted:

0.66

Np Likeness Score:

2.61

Structural Alerts

Alert Set	Priority	Alerts
Glaxo	8	Alert ID: 79253639 Alert Name: N2 Polyenes 1 1 out of 1
BMS	7	Alert ID: 81235110 Alert Name: polyene 1 1 out of 1
Dundee	4	Alert ID: 80731714 Alert Name: polyene 1 1 out of 1
MLSMR	3	Alert ID: 82148124 Alert Name: Long aliphatic chain 1 Alert ID: 82679479 Alert Name: polyene 2 1 - 2 out of 2