Compound Detail

CHEMBL494753

ESTRONE SULFURIC ACID

💊 Approved Drug

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💊 Approved Drug

C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494753
Name	ESTRONE SULFURIC ACID
Phase	Approved
Structure Type	MOL
InChI Key	JKKFKPJIXZFSSB-CBZIJGRNSA-N
Therapeutic	✓ Yes

Known Names

Estrone sulphate

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

350.4

MW (Da)

3.29

ALogP

HBA

HBD

80.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
First Approval	1977
Availability	Prescription
Chirality	Single Enantiomer

Routes of Administration

Oral Topical

Flags

Black Box Warning Natural Product

USAN Stem

estr-

Extended Properties

Molecular Formula	C18H22O5S
MW	350.44
Aromatic Rings	1
Heavy Atoms	24
NP-Likeness	1.70

Activity Summary

Ki 10 meas. best 7.34

IC50 5 meas. best 5.12

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Solute carrier organic anion transporter family member 1B1 CHEMBL1697668	Ki	7.34	7.34	45.8	1
Multidrug resistance-associated protein 1 CHEMBL3004	Ki	6.35	6.35	450.0	1
Solute carrier organic anion transporter family member 1A1 CHEMBL1781859	Ki	5.89	5.89	1300.0	1
Steryl-sulfatase CHEMBL3559	IC50	5.12	5.12	7600.0	2
Organic anion transporter 3 CHEMBL2073666	Ki	5.04	5.04	9100.0	1
ATP-binding cassette sub-family C member 4 CHEMBL1743128	IC50	4.35	4.185	45000.0	2
Solute carrier organic anion transporter family member 1C1 CHEMBL2073688	Ki	4.28	4.28	53100.0	1
Solute carrier family 22 member 20 CHEMBL5269	Ki	4.24	4.24	57544.0	2
Steryl-sulfatase CHEMBL3559	Ki	4.22	4.22	60000.0	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	=	45.8	nM	7.34	TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells	11683238
Multidrug resistance-associated protein 1	Ki	=	450.0	nM	6.35	TP_TRANSPORTER: inhibition of LTC4 uptake in membrane vesicle from MRP1-expressi...	11102445
Solute carrier organic anion transporter family member 1A1	Ki	=	1300.0	nM	5.89	TP_TRANSPORTER: inhibition of E217betaG uptake in Oatp1-expressing HeLa cells	8779894
Steryl-sulfatase	IC50	=	7600.0	nM	5.12	Inhibition of steroid sulfatase activity of JEG-3 cells	11087571
Steryl-sulfatase	IC50	=	7600.0	nM	5.12	Estrone sulfatase activity against homogenized human JEG-3 cells was determined ...	9873454
Organic anion transporter 3	Ki	=	9100.0	nM	5.04	TP_TRANSPORTER: inhibition of PCG uptake in OAT3-expressing LLC-PK1 cells	11961115
ATP-binding cassette sub-family C member 4	IC50	=	45000.0	nM	4.35	TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-ex...	12523936
Solute carrier organic anion transporter family member 1C1	Ki	=	53100.0	nM	4.28	TP_TRANSPORTER: inhibition of L-T4 uptake in Oatp14-expressing HEK293 cells	15166123
Solute carrier family 22 member 20	Ki	=	57543.99	nM	4.24	Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr	17553798
Solute carrier family 22 member 20	Ki	=	58000.0	nM	4.24	Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr	17553798
Steryl-sulfatase	Ki	=	60000.0	nM	4.22	Inhibitory activity against steroid sulfatase (STS) desulfation of 4-MUS	14684318
ATP-binding cassette sub-family C member 4	IC50	=	95000.0	nM	4.02	TP_TRANSPORTER: inhibition of DHEAS in membrane vesicles from MRP4-expressing Sf...	12523936

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00235H	Solute carrier organic anion transporter family member 2B1	35
23255551	10.1124/dmd.112.047910	Solute carrier organic anion transporter family member	15
21447733	10.1124/dmd.111.038075	ADMET	15
15646539	10.1016/s0399-8320(04)95062-2	Unchecked	11
15646539	10.1016/s0399-8320(04)95062-2	NON-PROTEIN TARGET	8
-	10.1039/C6MD00235H	Unchecked	6
30738652	10.1016/j.bmc.2019.01.031	Unchecked	5
37930268	10.1021/acs.jmedchem.3c01026	ADMET	5
11683238	10.1023/a:1013077609227	Solute carrier organic anion transporter family member 1B1	5
11087571	10.1021/jm0001166	Steryl-sulfatase	4
14610227	10.1124/jpet.103.060194	Solute carrier organic anion transporter family member 2B1	4
22190696	10.1124/dmd.111.042036	Organic anion transporter 3	4
22541068	10.1021/jm300212s	Solute carrier organic anion transporter family member 2B1	4
23255551	10.1124/dmd.112.047910	Solute carrier organic anion transporter family member 1A2	3
20014752	10.1021/tx900326k	Hepatotoxicity	3
17553798	10.1074/jbc.m703467200	Solute carrier family 22 member 20	3
17553798	10.1074/jbc.m703467200	Solute carrier family 22 member 6	3
20739103	10.1016/j.ejmech.2010.07.050	Saccharomyces cerevisiae	2
12523936	10.1042/bj20021886	ATP-binding cassette sub-family C member 4	2
24424130	10.1016/j.bmcl.2013.12.086	Unchecked	2

Data from ChEMBL 36 via Core Engine