Compound Detail

CHEMBL412272

TAURODEOXYCHOLIC ACID

🧪 Phase II

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🧪 Phase II

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL412272
Name	TAURODEOXYCHOLIC ACID
Phase	Phase II
Structure Type	MOL
InChI Key	AWDRATDZQPNJFN-VAYUFCLWSA-N

Known Names

Deoxy cholate Deoxycholyltaurine HY-209 Hy209 J339.140J Taurodeoxycholic acid Taurodesoxycholic acid Tudcabil

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

499.7

MW (Da)

3.40

ALogP

HBA

HBD

123.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula	C26H45NO6S
MW	499.71
Aromatic Rings	0
Heavy Atoms	34
NP-Likeness	1.99

Indications

Dermatitis, Atopic Colitis, Ulcerative Sepsis

Activity Summary

EC50 6 meas. best 6.17

IC50 1 meas. best 4.22

Ki 1 meas. best 4.76

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	6.17	5.7733	680.0	3
Unchecked CHEMBL612545	EC50	4.85	4.4533	14100.0	3
Ileal sodium/bile acid cotransporter CHEMBL2778	Ki	4.76	4.76	17200.0	1
ATP-binding cassette sub-family C member 4 CHEMBL1743128	IC50	4.22	4.22	60000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	680.0	nM	6.17	Agonist activity at wild type human TGR5 expressed in HEK293 cells assessed as r...	26435512
G-protein coupled bile acid receptor 1	EC50	=	790.0	nM	6.1	Agonist activity at human TGR5 expressed in CHO cells by luciferase assay	18307294
G-protein coupled bile acid receptor 1	EC50	=	8900.0	nM	5.05	Agonist activity at human TGR5 Y89A mutant expressed in HEK293 cells assessed as...	26435512
Unchecked	EC50	=	14100.0	nM	4.85	Agonist activity at MRGPRX4 83L (unknown origin) expressed in HEK293 cells co-ex...	37967029
Ileal sodium/bile acid cotransporter	Ki	=	17200.0	nM	4.76	TP_TRANSPORTER: inhibition of Taurocholate uptake in ASBT-expressing COS cells	9458785
Unchecked	EC50	=	54500.0	nM	4.26	Agonist activity at MRGPRX4 83S (unknown origin) expressed in CHO-K1 cells asses...	37967029
Unchecked	EC50	=	55700.0	nM	4.25	Agonist activity at MRGPRX4 83L (unknown origin) expressed in CHO cells assessed...	37967029
ATP-binding cassette sub-family C member 4	IC50	=	60000.0	nM	4.22	TP_TRANSPORTER: inhibition of E217betaG uptake in membrane vesicles from MRP4-ex...	12523936

Literature References

PubMed	DOI	Target Context	# Activities
26435512	10.1016/j.ejmech.2015.09.024	G-protein coupled bile acid receptor 1	20
37967029	10.1021/acs.jmedchem.3c01013	Unchecked	7
19102680	10.1021/np8004453	Phospholipase A2	3
20713311	10.1016/j.bmc.2010.07.030	ADMET	3
8045503	10.1016/0270-9139(94)90194-5	Solute carrier organic anion transporter family member 1A1	2
18307294	10.1021/jm7015864	G-protein coupled bile acid receptor 1	2
37975421	10.1021/acs.jmedchem.3c02026	Unchecked	2
12220224	10.1042/bj20021081	Multidrug resistance associated protein	2
11093941	10.1152/ajpgi.2000.279.6.g1188	Solute carrier organic anion transporter family member 1A5	2
38641151	10.1016/j.bmcl.2024.129760	Beta-galactoside alpha-2,6-sialyltransferase 1	2
38641151	10.1016/j.bmcl.2024.129760	Sialyltransferase ST3Gal-I	2
19102680	10.1021/np8004453	Bile acid receptor	2
10101033	-	Solute carrier organic anion transporter family member 1A3	1
8132774	10.1172/jci117091	Hepatic sodium/bile acid cotransporter	1
12842829	10.1152/ajpgi.00352.2002	Solute carrier organic anion transporter family member 1A1	1
12842829	10.1152/ajpgi.00352.2002	Hepatic sodium/bile acid cotransporter	1
12523936	10.1042/bj20021886	ATP-binding cassette sub-family C member 4	1
12235261	10.1124/jpet.102.039404	ATP-binding cassette sub-family C member 2	1
12235261	10.1124/jpet.102.039404	Solute carrier organic anion transporter family member 1A1	1
12235261	10.1124/jpet.102.039404	Bile salt export pump	1

Data from ChEMBL 36 via Core Engine