Compound Detail

CHEMBL4743246

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O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743246
Phase	Preclinical
Structure Type	MOL
InChI Key	JATWOSAOVIVTGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.8

MW (Da)

4.27

ALogP

HBA

HBD

115.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Uracil nucleotide/cysteinyl leukotriene receptor CHEMBL1075162	IC50	5.52	5.52	3000.0	1
P2Y purinoceptor 2 CHEMBL4398	IC50	5.52	5.52	3010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2Y purinoceptor 2	IC50	=	3010.0	nM	5.52	Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells asses...	31727469
Uracil nucleotide/cysteinyl leukotriene receptor	IC50	=	3000.0	nM	5.52	Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as i...	31727469

PubMed	DOI	Target Context	# Activities
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 2	2
31727469	10.1016/j.ejmech.2019.111789	Uracil nucleotide/cysteinyl leukotriene receptor	2
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 4	1
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 6	1
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 1	1
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 12	1
31727469	10.1016/j.ejmech.2019.111789	P2Y purinoceptor 14	1

Data from ChEMBL 36 via Core Engine