Compound Detail

CHEMBL4461475

Enter ChEMBL ID:

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

N#Cc1ccc(S(=O)(=O)N2C[C@H](S(=O)(=O)c3ccc(Cl)cn3)[C@@](O)(CN)C2)c(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4461475
Phase	Preclinical
Structure Type	MOL
InChI Key	WLVZWRUVPREQAW-DOTOQJQBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.4

MW (Da)

0.80

ALogP

HBA

HBD

154.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	9.3	8.8	0.5	2
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	9.0	9.0	1.0	1
Rattus norvegicus CHEMBL376	IC50	6.21	6.21	611.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.4	5.4	4000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.1	5.1	8000.0	1

Parameter	Value	Units	Species
CL	1.7	mL.min-1.kg-1	Rattus norvegicus
CL	1.7	mL.min-1.kg-1	Rattus norvegicus
F	56.0	%	Rattus norvegicus
Fu	0.014	-	Rattus norvegicus
MRT	2.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily V member 4	IC50	=	0.5	nM	9.3	Antagonist activity at human TRPV4 expressed in BHK/AC9 cells assessed as inhibi...	30500190
Transient receptor potential cation channel subfamily V member 4	IC50	=	1.0	nM	9.0	Antagonist activity at rat TRPV4 expressed in BHK/AC9 cells assessed as inhibiti...	30500190
Transient receptor potential cation channel subfamily V member 4	IC50	=	5.0	nM	8.3	FLIPR Assay for hTRPV4 Expressed in BHK Cells: TRPV4 channel activation results ...	-
Rattus norvegicus	IC50	=	611.0	nM	6.21	Reversal of heart failure-induced pulmonary edema in Sprague-Dawley rat assessed...	30500190
Cytochrome P450 3A4	IC50	=	4000.0	nM	5.4	Reversible inhibition of CYP3A4 (unknown origin) in presence of NADPH by vivid r...	30500190
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	8000.0	nM	5.1	Inhibition of human ERG expressed in CHO cells by Qpatch assay	30500190

PubMed	DOI	Target Context	# Activities
30500190	10.1021/acs.jmedchem.8b01344	ADMET	9
30500190	10.1021/acs.jmedchem.8b01344	No relevant target	3
30500190	10.1021/acs.jmedchem.8b01344	Rattus norvegicus	3
30500190	10.1021/acs.jmedchem.8b01344	Cytochrome P450 3A4	2
30500190	10.1021/acs.jmedchem.8b01344	Transient receptor potential cation channel subfamily V member 4	2
30500190	10.1021/acs.jmedchem.8b01344	Voltage-gated inwardly rectifying potassium channel KCNH2	1
30500190	10.1021/acs.jmedchem.8b01344	HepG2	1

Data from ChEMBL 36 via Core Engine