Compound Detail

CHEMBL4454941

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COc1ccccc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454941
Phase	Preclinical
Structure Type	MOL
InChI Key	AMVDJWNLJDFPBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

433.5

MW (Da)

5.55

ALogP

HBA

HBD

66.8

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 3 CHEMBL2998	IC50	7.8	7.8	16.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.75	4.75	18000.0	1

Parameter	Value	Units	Species
CL	0.3	mL.min-1.kg-1	Rattus norvegicus
F	20.0	%	Rattus norvegicus
Fu	0.001	-	Rattus norvegicus
T1/2	6.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 3	IC50	=	16.0	nM	7.8	Antagonist activity at human P2X3 receptor expressed in rat C6BU-1 cells measure...	30728111
Cytochrome P450 2C9	IC50	=	18000.0	nM	4.75	Inhibition of CYP2C9 (unknown origin)	30728111

PubMed	DOI	Target Context	# Activities
30728111	10.1016/j.bmcl.2019.01.039	ADMET	4
30728111	10.1016/j.bmcl.2019.01.039	P2X purinoceptor 3	1
30728111	10.1016/j.bmcl.2019.01.039	Cytochrome P450 3A4	1
30728111	10.1016/j.bmcl.2019.01.039	Cytochrome P450 2C9	1
30728111	10.1016/j.bmcl.2019.01.039	Cytochrome P450 1A2	1
30728111	10.1016/j.bmcl.2019.01.039	No relevant target	1

Data from ChEMBL 36 via Core Engine