Compound Detail

CHEMBL4553265

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COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(N3CCN(C)CC3)s2)c1.Cl.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4553265
Phase	Preclinical
Structure Type	MOL
InChI Key	YGUQEULFWZZJPN-UHFFFAOYSA-N
Parent Compound	CHEMBL4596058
Active Moiety	CHEMBL4596058

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.6

MW (Da)

3.83

ALogP

HBA

HBD

66.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.86

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	6.86	6.86	137.0	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	6.84	6.84	144.0	1

Parameter	Value	Units	Species
CL	131.0	mL.min-1.kg-1	Homo sapiens
CL	1000.0	mL.min-1.kg-1	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	=	137.0	nM	6.86	Inhibition of rat TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ ...	31327678
Transient receptor potential cation channel subfamily V member 4	IC50	=	144.0	nM	6.84	Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2...	31327678

PubMed	DOI	Target Context	# Activities
31327678	10.1016/j.bmc.2019.05.041	No relevant target	2
31327678	10.1016/j.bmc.2019.05.041	Transient receptor potential cation channel subfamily V member 4	2
31327678	10.1016/j.bmc.2019.05.041	ADMET	2

Data from ChEMBL 36 via Core Engine