Compound Detail

CHEMBL46595

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Cc1nc2c(OCc3ccccc3)nccn2c1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL46595
Phase	Preclinical
Structure Type	MOL
InChI Key	IFBTWYVUMXMJBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

254.3

MW (Da)

2.20

ALogP

HBA

HBD

65.4

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium-transporting ATPase CHEMBL2095173	IC50	5.09	5.09	8080.0	1
Unchecked CHEMBL612545	IC50	5.09	5.09	8080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8080.0	nM	5.09	Compound was evaluated for the ability to inhibit H+/K+ -ATPase formation in rab...	1847427
Potassium-transporting ATPase	IC50	=	8080.0	nM	5.09	Inhibition of H+/K+ ATPase as reduced acid formation in rabbit gastric glands	9046332

PubMed	DOI	Target Context	# Activities
2754693	10.1021/jm00128a005	Canis familiaris	9
3669011	10.1021/jm00394a018	Canis familiaris	9
1847427	10.1021/jm00106a008	Unchecked	5
3669012	10.1021/jm00394a019	Canis familiaris	5
9046332	10.1021/jm950700s	Potassium-transporting ATPase	2
9046332	10.1021/jm950700s	Canis familiaris	2
2754693	10.1021/jm00128a005	Rattus norvegicus	2
3669011	10.1021/jm00394a018	Rattus norvegicus	2
1847427	10.1021/jm00106a008	No relevant target	1
3669012	10.1021/jm00394a019	Rattus norvegicus	1
9046332	10.1021/jm950700s	No relevant target	1

Data from ChEMBL 36 via Core Engine