Compound Detail

CHEMBL474682

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O=C(/C=C/c1ccccc1Cl)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474682
Phase	Preclinical
Structure Type	MOL
InChI Key	IGSYOTSSTZUGIA-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

242.7

MW (Da)

4.24

ALogP

HBA

HBD

17.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.58

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Entamoeba histolytica CHEMBL612853	IC50	5.58	5.58	2600.0	1
Cyclooxygenase CHEMBL2095157	IC50	4.04	4.04	92000.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL312	IC50	4.04	4.04	92000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Entamoeba histolytica	IC50	=	2600.0	nM	5.58	Antiamnesic activity against Entamoeba histolytica HM-1:IMSS after 72 hrs by try...	18378360
Cyclooxygenase	IC50	=	92000.0	nM	4.04	Inhibition of cyclooxygenase in rat RBL1 cells	-
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	92000.0	nM	4.04	Inhibition of 5-lipoxygenase in rat RBL1 cells	-

PubMed	DOI	Target Context	# Activities
22112540	10.1016/j.bmc.2011.10.074	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
18378360	10.1016/j.ejmech.2008.02.002	Entamoeba histolytica	1
18378360	10.1016/j.ejmech.2008.02.002	ADMET	1
18378360	10.1016/j.ejmech.2008.02.002	NON-PROTEIN TARGET	1
22112540	10.1016/j.bmc.2011.10.074	ATP-dependent translocase ABCB1	1
22112540	10.1016/j.bmc.2011.10.074	Multidrug resistance-associated protein 1	1
-	10.1007/s00044-013-0745-7	Cyclooxygenase	1
-	10.1007/s00044-013-0745-7	Polyunsaturated fatty acid 5-lipoxygenase	1

Data from ChEMBL 36 via Core Engine