Compound Detail

CHEMBL1081504

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cccc(C)c1CNc1ncnc2c(C)c(C)[nH]c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1081504
Phase	Preclinical
Structure Type	MOL
InChI Key	MTYYVNZCZPYFBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

280.4

MW (Da)

3.80

ALogP

HBA

HBD

53.6

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.2	6.55	63.1	2
Cytochrome P450 2D6 CHEMBL289	IC50	6.52	6.52	300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.06	5.06	8800.0	1

Parameter	Value	Units	Species
CL	2.8	mL.min-1.kg-1	Homo sapiens
CL	9.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	63.1	nM	7.2	Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast...	19846298
Cytochrome P450 2D6	IC50	=	300.0	nM	6.52	Inhibition of CYP2D6	19846298
Unchecked	IC50	=	1258.93	nM	5.9	Inhibition of H+/K+ ATPase at pH 7.4	19846298
Cytochrome P450 3A4	IC50	=	8800.0	nM	5.06	Inhibition of CYP3A4 using diethoxyfluorescein substrate	19846298

PubMed	DOI	Target Context	# Activities
19846298	10.1016/j.bmcl.2009.07.002	Liver microsomes	2
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 3A4	2
19846298	10.1016/j.bmcl.2009.07.002	Unchecked	2
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2D6	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2C19	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 1A2	1
19846298	10.1016/j.bmcl.2009.07.002	No relevant target	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine