Compound Detail

CHEMBL2036030

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CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(-c2nnn[nH]2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2036030
Phase	Preclinical
Structure Type	MOL
InChI Key	NEVOHAXMHIALQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

3.74

ALogP

HBA

HBD

84.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.47

Ki 1 meas. best 8.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin D2 receptor 2 CHEMBL5071	Ki	8.19	8.19	6.4	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.47	6.47	340.0	1
Cytochrome P450 2C8 CHEMBL3721	IC50	6.33	6.33	470.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	6.05	6.05	900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin D2 receptor 2	Ki	=	6.4	nM	8.19	Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane...	24900284
Cytochrome P450 2C9	IC50	=	340.0	nM	6.47	Inhibition of human recombinant CYP2C9 incubated for 15 mins prior to substrate ...	24900284
Cytochrome P450 2C8	IC50	=	470.0	nM	6.33	Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate ...	24900284
Cytochrome P450 2C19	IC50	=	900.0	nM	6.05	Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate...	24900284

PubMed	DOI	Target Context	# Activities
24900284	10.1021/ml200223s	Liver microsomes	2
24900284	10.1021/ml200223s	Prostaglandin D2 receptor 2	1
24900284	10.1021/ml200223s	Cytochrome P450 2C8	1
24900284	10.1021/ml200223s	Cytochrome P450 2C9	1
24900284	10.1021/ml200223s	Cytochrome P450 2C19	1

Data from ChEMBL 36 via Core Engine