Compound Detail

CHEMBL3342358

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CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342358
Phase	Preclinical
Structure Type	MOL
InChI Key	DRSZMILOMUPIBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

418.9

MW (Da)

3.22

ALogP

HBA

HBD

108.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C18H19ClN6O2S
MW	418.91
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.85

Activity Summary

EC50 11 meas. best 10.22

Ki 10 meas. best 6.44

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 39 CHEMBL3091266	EC50	10.22	9.06	0.1	4
Protein Gpr39 CHEMBL3091267	EC50	9.4	9.4	0.4	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.7	7.7	20.0	1
Unchecked CHEMBL612545	EC50	7.22	7.22	60.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.44	6.44	365.4	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.19	6.19	646.7	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.09	6.09	803.1	1
Kappa-type opioid receptor CHEMBL237	Ki	6.0	6.0	997.5	1
D(3) dopamine receptor CHEMBL234	Ki	5.99	5.99	1019.0	1
Translocator protein CHEMBL5742	Ki	5.78	5.78	1662.1	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.76	5.76	1718.3	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.68	5.68	2109.8	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.67	5.67	2119.6	1
Free fatty acid receptor 4 CHEMBL5339	EC50	5.67	5.67	2116.6	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.65	5.65	2215.7	1
Glucagon-like peptide 1 receptor CHEMBL1784	EC50	5.49	5.49	3222.6	1
Beta-2 adrenergic receptor CHEMBL210	EC50	5.37	5.37	4226.6	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	41.3	mL.min-1.kg-1	Rattus norvegicus
Cmax	1400.0	nM	Mus musculus
Cmax	6100.0	nM	Mus musculus
Cmax	25300.0	nM	Mus musculus
T1/2	7.0	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 39	EC50	=	0.06	nM	10.22	Agonist activity at human GPR39 expressed in HEK293 cells by cAMP assay	25313322
Protein Gpr39	EC50	=	0.4	nM	9.4	Agonist activity at rat GPR39 by IP1 assay	25313322
Protein Gpr39	EC50	=	0.4	nM	9.4	Agonist activity at rat GPR39 expressed in HEK293 cells by IP1 assay	25313322
G-protein coupled receptor 39	EC50	=	0.8	nM	9.1	Agonist activity at human GPR39 expressed in HEK293 cells by IP1 assay	25313322
G-protein coupled receptor 39	EC50	=	0.8	nM	9.1	Agonist activity at human GPR39 by IP1 assay	25313322
G-protein coupled receptor 39	EC50	=	15.0	nM	7.82	Agonist activity at human GPR39 receptor expressed in CHO cells assessed as incr...	35123006
NON-PROTEIN TARGET	EC50	=	20.0	nM	7.7	Protection against cytokine-induced cell death in rat INS-1E cells assessed as c...	25313322
Unchecked	EC50	=	60.0	nM	7.22	Induction of GLP1 secretion in mouse STC1 cells incubated for 2 hrs by fluoresce...	25313322
Sigma non-opioid intracellular receptor 1	Ki	=	365.43	nM	6.44	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 2B	Ki	=	646.69	nM	6.19	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 7	Ki	=	803.06	nM	6.09	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Kappa-type opioid receptor	Ki	=	997.55	nM	6.0	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	1018.95	nM	5.99	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Translocator protein	Ki	=	1662.07	nM	5.78	PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio...	-
Alpha-2C adrenergic receptor	Ki	=	1718.3	nM	5.76	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 5A	Ki	=	2109.85	nM	5.68	PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2A	Ki	=	2119.58	nM	5.67	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
Free fatty acid receptor 4	EC50	=	2116.63	nM	5.67	GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4	-
5-hydroxytryptamine receptor 2C	Ki	=	2215.65	nM	5.65	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
Glucagon-like peptide 1 receptor	EC50	=	3222.64	nM	5.49	GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	346
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL4689842	Fibroblast	344
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL5724696	TERT-RPE1	12
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
25313322	10.1021/ml500240d	Mus musculus	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic 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	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
25313322	10.1021/ml500240d	G-protein coupled receptor 39	5
-	10.6019/CHEMBL4495565	SARS-CoV-2	4

Data from ChEMBL 36 via Core Engine