Compound Detail

CHEMBL4063475

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C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O.O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4063475
Phase	Preclinical
Structure Type	MOL
InChI Key	XDJUBZFLFDODNF-PPHPATTJSA-N
Parent Compound	CHEMBL459
Active Moiety	CHEMBL459

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

211.2

MW (Da)

0.44

ALogP

HBA

HBD

103.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-binding cassette sub-family C member 4 CHEMBL1743128	IC50	5.09	5.09	8080.0	1
ATP-binding cassette sub-family C member 3 CHEMBL5918	IC50	4.38	4.38	41200.0	1
ATP-binding cassette sub-family C member 2 CHEMBL5748	IC50	4.19	4.19	64200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-binding cassette sub-family C member 4	IC50	=	8080.0	nM	5.09	Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as...	23956101
ATP-binding cassette sub-family C member 3	IC50	=	41200.0	nM	4.38	Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles asse...	23956101
ATP-binding cassette sub-family C member 2	IC50	=	64200.0	nM	4.19	Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as...	23956101

PubMed	DOI	Target Context	# Activities
23956101	10.1093/toxsci/kft176	Bile salt export pump	1
23956101	10.1093/toxsci/kft176	ATP-binding cassette sub-family C member 2	1
23956101	10.1093/toxsci/kft176	ATP-binding cassette sub-family C member 3	1
23956101	10.1093/toxsci/kft176	ATP-binding cassette sub-family C member 4	1

Data from ChEMBL 36 via Core Engine