Compound Detail

CHEMBL1650511

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FC(F)(F)c1ccccc1-c1cc(C(F)(F)F)c2[nH]c(C3=NOC4(CCCCC4)C3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1650511
Phase	Preclinical
Structure Type	MOL
InChI Key	VSMFCZZEKTVDHM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

467.4

MW (Da)

7.09

ALogP

HBA

HBD

50.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 8 CHEMBL1075319	IC50	9.38	9.0	0.4	3
Transient receptor potential M8 protein CHEMBL1667665	IC50	9.1	9.1	0.8	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	8.4	8.4	4.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.0	5.0	10000.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.8	4.8	16000.0	1

Parameter	Value	Units	Species
AUC	12302.0	ng.hr.mL-1	Rattus norvegicus
AUC	5252.0	ng.hr.mL-1	Canis lupus familiaris
AUC	6184.0	ng.hr.mL-1	Macaca mulatta
CL	13.9	mL.min-1.kg-1	Rattus norvegicus
CL	14.5	mL.min-1.kg-1	Canis lupus familiaris
CL	15.4	mL.min-1.kg-1	Macaca mulatta
Cmax	2699.99	nM	Rattus norvegicus
Cmax	3510.84	nM	Canis lupus familiaris
Cmax	1091.12	nM	Macaca mulatta
F	96.0	%	Rattus norvegicus
F	45.0	%	Canis lupus familiaris
F	57.0	%	Macaca mulatta
T1/2	4.74	hr	Rattus norvegicus
T1/2	3.17	hr	Rattus norvegicus
T1/2	5.66	hr	Macaca mulatta
T1/2	5.79	hr	Canis lupus familiaris
T1/2	4.98	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 8	IC50	=	0.413	nM	9.38	Inhibition of human TRPM8 expressed in HEK293 cells assessed as inhibition of co...	21128593
Transient receptor potential M8 protein	IC50	=	0.8	nM	9.1	Antagonist activity at canine TRPM8 expressed in HEK293 cells assessed as inhibi...	21128593
Transient receptor potential cation channel subfamily M member 8	IC50	=	0.8	nM	9.1	Antagonist activity at human TRMP8 incubated for 24 hrs	27437828
Transient receptor potential cation channel subfamily M member 8	IC50	=	3.0	nM	8.52	Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibit...	21128593
Transient receptor potential cation channel subfamily M member 8	IC50	=	4.0	nM	8.4	Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibitio...	21128593
Cytochrome P450 2C9	IC50	=	10000.0	nM	5.0	Inhibition of CYP2C9 in human liver microsomes after 15 mis	21128593
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	16000.0	nM	4.8	Displacement of [3H]astemizole from human ERG by whole cell patch-clamp techniqu...	21128593

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724801	U2OS	320
-	10.6019/CHEMBL5724801	Fibroblast	320
-	10.6019/CHEMBL5724801	HEK-293T	320
21128593	10.1021/jm101075v	Rattus norvegicus	14
-	10.6019/CHEMBL5303304	HEK-293T	8
21128593	10.1021/jm101075v	Rhesus monkey	7
21128593	10.1021/jm101075v	Canis familiaris	6
21128593	10.1021/jm101075v	Cavia porcellus	5
-	10.6019/CHEMBL5303304	Fibroblast	4
21128593	10.1021/jm101075v	Brain	3
21128593	10.1021/jm101075v	Plasma	3
21128593	10.1021/jm101075v	Transient receptor potential cation channel subfamily M member 8	3
-	10.6019/CHEMBL5303304	U2OS	3
27437828	10.1021/acs.jmedchem.6b00305	Rattus norvegicus	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
21128593	10.1021/jm101075v	Liver microsomes	2
21128593	10.1021/jm101075v	Cytochrome P450 2C9	2
21128593	10.1021/jm101075v	Cytochrome P450 2D6	1
21128593	10.1021/jm101075v	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine