Compound Detail

CHEMBL425230

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CCCCn1nnc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL425230
Phase	Preclinical
Structure Type	MOL
InChI Key	IDXCVQOKCGDSOR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

175.2

MW (Da)

2.23

ALogP

HBA

HBD

30.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 4.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium/hydrogen exchanger 1 CHEMBL2781	IC50	4.17	4.17	68110.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium/hydrogen exchanger 1	IC50	=	68110.0	nM	4.17	Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease i...	27750152

PubMed	DOI	Target Context	# Activities
16298529	10.1016/j.bmcl.2005.10.084	Bacillus subtilis	1
16298529	10.1016/j.bmcl.2005.10.084	Escherichia coli	1
16298529	10.1016/j.bmcl.2005.10.084	Pseudomonas fluorescens	1
16298529	10.1016/j.bmcl.2005.10.084	Xanthomonas campestris	1
16298529	10.1016/j.bmcl.2005.10.084	Xanthomonas oryzae	1
16298529	10.1016/j.bmcl.2005.10.084	Aspergillus niger	1
16298529	10.1016/j.bmcl.2005.10.084	Aspergillus flavus	1
16298529	10.1016/j.bmcl.2005.10.084	Fusarium oxysporum	1
16298529	10.1016/j.bmcl.2005.10.084	Trichoderma	1
16298529	10.1016/j.bmcl.2005.10.084	Fusarium verticillioides	1
27750152	10.1016/j.ejmech.2016.10.005	Sodium/hydrogen exchanger 1	1

Data from ChEMBL 36 via Core Engine