Compound Detail

CHEMBL4445524

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O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4445524
Phase	Preclinical
Structure Type	MOL
InChI Key	UIADWSXPNFQQCZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.2

MW (Da)

5.72

ALogP

HBA

HBD

63.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.24

Ki 2 meas. best 7.3

Kd 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.24	7.24	58.0	1
Unchecked CHEMBL612545	Kd	6.52	6.52	300.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.38	6.38	420.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.92	5.92	1200.0	1
Bifunctional epoxide hydrolase 2 CHEMBL5669	IC50	5.55	5.55	2800.0	1
Bifunctional epoxide hydrolase 2 CHEMBL2409	IC50	5.4	5.1133	4000.0	3
Bifunctional epoxide hydrolase 2 CHEMBL2409	Ki	5.32	5.32	4800.0	1

Parameter	Value	Units	Species
Cmax	128000.0	nM	Rattus norvegicus
T1/2	7.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	50.0	nM	7.3	Competitive inhibition of hexa-His-tagged human soluble epoxide hydrolase N-term...	31436984
Unchecked	IC50	=	58.0	nM	7.24	Inhibition of hexa-His-tagged human soluble epoxide hydrolase N-terminal phospha...	31436984
Unchecked	Kd	=	300.0	nM	6.52	Binding affinity to hexa-His-tagged human soluble epoxide hydrolase N-terminal p...	31436984
Prostaglandin G/H synthase 2	IC50	=	420.0	nM	6.38	Inhibition of COX2 in LPS-stimulated human monocytes assessed as reduction in PG...	31436984
Prostaglandin G/H synthase 1	IC50	=	1200.0	nM	5.92	Inhibition of COX1 in A23187-stimulated human platelets assessed as reduction in...	31436984
Bifunctional epoxide hydrolase 2	IC50	=	2800.0	nM	5.55	Inhibition of phosphatase activity of full length rat soluble epoxide hydrolase ...	31436984
Bifunctional epoxide hydrolase 2	IC50	=	4000.0	nM	5.4	Inhibition of phosphatase activity of full length human soluble epoxide hydrolas...	31436984
Bifunctional epoxide hydrolase 2	Ki	=	4800.0	nM	5.32	Competitive inhibition of full length human soluble epoxide hydrolase pre-incuba...	31436984
Bifunctional epoxide hydrolase 2	IC50	=	9500.0	nM	5.02	Inhibition of hydrolase activity of full length human soluble epoxide hydrolase ...	31436984
Bifunctional epoxide hydrolase 2	IC50	=	12000.0	nM	4.92	Inhibition of hexa-His-tagged human soluble epoxide hydrolase C-terminal hydrola...	31436984

PubMed	DOI	Target Context	# Activities
31436984	10.1021/acs.jmedchem.9b00445	Bifunctional epoxide hydrolase 2	9
31436984	10.1021/acs.jmedchem.9b00445	Unchecked	6
31436984	10.1021/acs.jmedchem.9b00445	Rattus norvegicus	6
31436984	10.1021/acs.jmedchem.9b00445	ADMET	2
31436984	10.1021/acs.jmedchem.9b00445	Retinoic acid receptor RXR-alpha	1
31436984	10.1021/acs.jmedchem.9b00445	Oxysterols receptor LXR-beta	1
31436984	10.1021/acs.jmedchem.9b00445	Oxysterols receptor LXR-alpha	1
31436984	10.1021/acs.jmedchem.9b00445	Bile acid receptor	1
31436984	10.1021/acs.jmedchem.9b00445	Peroxisome proliferator-activated receptor gamma	1
31436984	10.1021/acs.jmedchem.9b00445	Peroxisome proliferator-activated receptor delta	1
31436984	10.1021/acs.jmedchem.9b00445	Peroxisome proliferator-activated receptor alpha	1
31436984	10.1021/acs.jmedchem.9b00445	Prostaglandin G/H synthase 2	1
31436984	10.1021/acs.jmedchem.9b00445	Prostaglandin G/H synthase 1	1
38470246	10.1021/acs.jmedchem.3c02245	Bifunctional epoxide hydrolase 2	1

Data from ChEMBL 36 via Core Engine