Compound Detail

CHEMBL4549613

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CC(C)(C)CN1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4549613
Phase	Preclinical
Structure Type	MOL
InChI Key	SWQFFJVGEHZGRF-JTSKRJEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

4.34

ALogP

HBA

HBD

71.2

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily V member 4 CHEMBL2775	IC50	8.26	8.26	5.5	1
Transient receptor potential cation channel subfamily V member 4 CHEMBL3119	IC50	7.8	7.8	16.0	1

Parameter	Value	Units	Species
CL	64.0	mL.min-1.kg-1	Rattus norvegicus
CL	200.0	mL.min-1.kg-1	Rattus norvegicus
F	63.0	%	Rattus norvegicus
Fu	0.32	-	Rattus norvegicus
MRT	0.7	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	=	5.5	nM	8.26	Inhibition of rat TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-in...	31413810
Transient receptor potential cation channel subfamily V member 4	IC50	=	16.0	nM	7.8	Inhibition of human TRPV4 expressed in baculovirus infected HEK/MSR 2 cells pre-...	31413810

PubMed	DOI	Target Context	# Activities
31413810	10.1021/acsmedchemlett.9b00274	ADMET	7
31413810	10.1021/acsmedchemlett.9b00274	Transient receptor potential cation channel subfamily V member 4	2
31413810	10.1021/acsmedchemlett.9b00274	No relevant target	1

Data from ChEMBL 36 via Core Engine