Compound Detail

CHEMBL486193

GILRETINOL ACETATE

Phase I

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Phase I

CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL486193
Name	GILRETINOL ACETATE
Phase	Phase I
Structure Type	MOL
InChI Key	QGNJRVVDBSJHIZ-QHLGVNSISA-N

Known Names

Retinyl acetate

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.5

MW (Da)

6.08

ALogP

HBA

HBD

26.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Stem	-retin-
USAN Year	2023

Extended Properties

Molecular Formula	C22H32O2
MW	328.50
Aromatic Rings	0
Heavy Atoms	24
NP-Likeness	2.40

Activity Summary

IC50 2 meas. best 5.65

Ki 2 meas. best 5.91

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	5.91	5.91	1220.0	1
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	IC50	5.65	5.65	2238.7	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	Ki	5.41	5.41	3890.0	1
Solute carrier organic anion transporter family member 1B3 CHEMBL1743121	IC50	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Solute carrier organic anion transporter family member 1B1	Ki	=	1220.0	nM	5.91	Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B1	IC50	=	2238.72	nM	5.65	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO ce...	23571415
Solute carrier organic anion transporter family member 1B3	Ki	=	3890.0	nM	5.41	Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells	23571415
Solute carrier organic anion transporter family member 1B3	IC50	=	5011.87	nM	5.3	pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO ce...	23571415

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	3
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	3
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
2849641	10.1021/np50059a019	Unchecked	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1

Data from ChEMBL 36 via Core Engine