Compound Detail

CHEMBL3410223

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Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3410223
Phase	Preclinical
Structure Type	MOL
InChI Key	GOHCTCOGYKAJLZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.8

MW (Da)

4.84

ALogP

HBA

HBD

39.9

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.7

IC50 4 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Metabotropic glutamate receptor 5 CHEMBL3227	IC50	8.0	8.0	10.0	1
Metabotropic glutamate receptor 5 CHEMBL3227	Ki	7.7	7.7	20.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.0	6.0	1000.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	5.77	5.77	1714.8	1
Translocator protein CHEMBL5742	Ki	5.71	5.71	1951.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.57	5.57	2685.7	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.16	5.16	6984.7	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.1	5.1	7972.4	1

Parameter	Value	Units	Species
AUC	78893.0	ng.hr.mL-1	Rattus norvegicus
CL	15.0	mL.min-1.g-1	Rattus norvegicus
CL	10.0	mL.min-1.g-1	Homo sapiens
CL	2.7	mL.min-1.kg-1	Rattus norvegicus
Cmax	1579.97	nM	Rattus norvegicus
F	98.0	%	Rattus norvegicus
Fu	0.01	-	Mus musculus
Fu	0.003	-	Rattus norvegicus
Fu	0.01	-	Macaca fascicularis
Fu	0.003	-	Homo sapiens
T1/2	49.0	hr	Rattus norvegicus
Tmax	5.5	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Metabotropic glutamate receptor 5	IC50	=	10.0	nM	8.0	Negative allosteric modulation of mGlu5 (unknown origin) expressed in HEK293 cel...	25565255
Metabotropic glutamate receptor 5	Ki	=	20.0	nM	7.7	Displacement of [3H]MPEP from mGlu5 receptor (unknown origin) expressed in HEK29...	25565255
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	1000.0	nM	6.0	Inhibition of human ERG channel	25565255
Sigma intracellular receptor 2	Ki	=	1714.75	nM	5.77	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Translocator protein	Ki	=	1951.86	nM	5.71	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
Sigma non-opioid intracellular receptor 1	Ki	=	2685.65	nM	5.57	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Beta-3 adrenergic receptor	Ki	=	6984.74	nM	5.16	PDSP Secondary Binding target: ADRB3 - Compounds are tested at 10 uM concentrati...	-
G-protein coupled receptor 35	IC50	=	7972.4	nM	5.1	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL4689842	Fibroblast	10
-	10.6019/CHEMBL4689842	HEK-293T	10
25565255	10.1021/jm501642c	Rattus norvegicus	8
-	10.6019/CHEMBL4689842	U2OS	7
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
25565255	10.1021/jm501642c	Plasma	4
25565255	10.1021/jm501642c	Liver microsome	3

Data from ChEMBL 36 via Core Engine