Compound Detail

CHEMBL589366

3R14S-OCHRATOXIN A

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C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL589366
Name	3R14S-OCHRATOXIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	RWQKHEORZBHNRI-BMIGLBTASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.8

MW (Da)

2.57

ALogP

HBA

HBD

112.9

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.52

Ki 4 meas. best 5.21

EC50 1 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	EC50	7.22	7.22	60.0	1
HepG2 CHEMBL395	IC50	6.52	6.52	300.0	1
Unchecked CHEMBL612545	IC50	6.52	6.52	300.0	1
Solute carrier family 22 member 6 CHEMBL5653	Ki	5.21	5.205	6200.0	2
Solute carrier family 22 member 20 CHEMBL5269	Ki	4.31	4.31	48977.9	2
ATP-binding cassette sub-family C member 2 CHEMBL5748	IC50	4.24	4.24	58000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	EC50	=	60.0	nM	7.22	Induction of apoptosis in human HepG2 cells assessed as caspase 3 activation aft...	19919898
HepG2	IC50	=	300.0	nM	6.52	Cytotoxicity against human HepG2 cells after 48 hrs by WST8 assay	19919898
Unchecked	IC50	=	300.0	nM	6.52	Inhibition of AKT (unknown origin)	38295689
Solute carrier family 22 member 6	Ki	=	6200.0	nM	5.21	Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr	17553798
Solute carrier family 22 member 6	Ki	=	6309.57	nM	5.2	Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr	17553798
Solute carrier family 22 member 20	Ki	=	48977.88	nM	4.31	Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr	17553798
Solute carrier family 22 member 20	Ki	=	49000.0	nM	4.31	Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr	17553798
ATP-binding cassette sub-family C member 2	IC50	=	58000.0	nM	4.24	TP_TRANSPORTER: inhibition of PAH uptake (PAH: 0.1uM) in membrane vesicles from ...	10760098

PubMed	DOI	Target Context	# Activities
19919898	10.1016/j.bmc.2009.10.050	HepG2	4
17553798	10.1074/jbc.m703467200	Solute carrier family 22 member 20	3
17553798	10.1074/jbc.m703467200	Solute carrier family 22 member 6	3
11561088	-	Solute carrier organic anion transporter family member 1A3	3
10336520	-	Solute carrier family 22 member 6	2
10760098	10.1046/j.1523-1755.2000.00007.x	ATP-binding cassette sub-family C member 2	2
12065749	10.1124/mol.62.1.7	Solute carrier family 22 member 7	1
38295689	10.1016/j.ejmech.2023.116117	Unchecked	1
23062825	10.1016/j.bmc.2012.09.040	Cholinesterase	1
23062825	10.1016/j.bmc.2012.09.040	Acetylcholinesterase	1
10198348	10.1152/ajpgi.1999.276.4.g1037	Solute carrier organic anion transporter family member 1A1	1
12063169	10.1016/s0167-4889(02)00187-8	Solute carrier family 22 member 11	1
15068970	10.1152/ajprenal.00012.2004	Solute carrier family 22 member 19	1
8968376	-	Solute carrier organic anion transporter family member 1A1	1
10660625	10.1074/jbc.275.6.4507	Solute carrier family 22 member 11	1
11306713	10.1124/mol.59.5.1277	Organic anion transporter 3	1
11669456	10.1016/s0024-3205(01)01296-6	Organic anion transporter 3	1
10224140	10.1074/jbc.274.19.13675	Organic anion transporter 3	1
11669456	10.1016/s0024-3205(01)01296-6	Solute carrier family 22 member 6	1
21392992	10.1016/j.bmcl.2011.02.042	L-cysteine:1D-myo-inositol 2-amino-2-deoxy-alpha-D-glucopyranoside ligase	1

Data from ChEMBL 36 via Core Engine