Compound Detail

CHEMBL5075931

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NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12.O=C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5075931
Phase	Preclinical
Structure Type	MOL
InChI Key	KAFVDFYVWBASDD-UHFFFAOYSA-N
Parent Compound	CHEMBL392760
Active Moiety	CHEMBL392760

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.9

MW (Da)

2.74

ALogP

HBA

HBD

82.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H15ClN4O6S2
MW	470.92
Aromatic Rings	4
Heavy Atoms	24
NP-Likeness	-1.43

Activity Summary

Ki 16 meas. best 8.85

IC50 14 meas. best 5.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	8.85	8.85	1.4	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.96	6.96	111.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.82	6.82	153.2	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.75	6.75	176.6	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.67	6.67	216.4	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.25	6.25	562.2	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	6.18	6.18	661.8	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.17	6.17	675.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.96	5.96	1096.5	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.9	5.9	1257.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.88	5.88	1318.4	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.84	5.84	1429.5	1
Histamine H1 receptor CHEMBL231	Ki	5.78	5.78	1648.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.76	5.76	1719.5	1
Histamine H3 receptor CHEMBL264	Ki	5.7	5.7	1975.8	1
Psychosine receptor CHEMBL3714081	IC50	5.53	5.53	2939.0	1
Beta-2 adrenergic receptor CHEMBL210	IC50	5.53	5.53	2932.7	1
CX3C chemokine receptor 1 CHEMBL4843	IC50	5.53	5.53	2929.4	1
Glucagon-like peptide 1 receptor CHEMBL1784	IC50	5.52	5.52	3021.7	1
N-formyl peptide receptor 3 CHEMBL5646	IC50	5.46	5.46	3435.3	1
Apelin receptor CHEMBL1628481	IC50	5.41	5.41	3938.3	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.4	5.4	4004.7	1
Adhesion G-protein coupled receptor F1 CHEMBL4523872	IC50	5.39	5.39	4063.5	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.37	5.37	4229.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.37	5.37	4265.2	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.31	5.31	4878.6	1
Glucose-dependent insulinotropic receptor CHEMBL5652	IC50	5.29	5.29	5172.9	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.28	5.28	5214.1	1
C5a anaphylatoxin chemotactic receptor 1 CHEMBL2373	IC50	5.27	5.27	5382.3	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	5.0	5.0	10070.7	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 6	Ki	=	1.424	nM	8.85	PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 2A	Ki	=	111.0	nM	6.96	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
Alpha-2A adrenergic receptor	Ki	=	153.21	nM	6.82	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 2C	Ki	=	176.64	nM	6.75	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1D	Ki	=	216.42	nM	6.67	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1B	Ki	=	562.21	nM	6.25	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 3A	Ki	=	661.83	nM	6.18	PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentrati...	-
Sigma intracellular receptor 2	Ki	=	674.99	nM	6.17	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Alpha-1A adrenergic receptor	Ki	=	1096.48	nM	5.96	PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent noradrenaline transporter	Ki	=	1257.91	nM	5.9	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-
Sigma non-opioid intracellular receptor 1	Ki	=	1318.41	nM	5.88	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 7	Ki	=	1429.55	nM	5.84	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Histamine H1 receptor	Ki	=	1647.98	nM	5.78	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
Sodium-dependent dopamine transporter	Ki	=	1719.49	nM	5.76	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
Histamine H3 receptor	Ki	=	1975.83	nM	5.7	PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentratio...	-
CX3C chemokine receptor 1	IC50	=	2929.37	nM	5.53	GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1	-
Psychosine receptor	IC50	=	2938.99	nM	5.53	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65	-
Beta-2 adrenergic receptor	IC50	=	2932.72	nM	5.53	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2	-
Glucagon-like peptide 1 receptor	IC50	=	3021.68	nM	5.52	GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R	-
N-formyl peptide receptor 3	IC50	=	3435.27	nM	5.46	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058577	HEK-293T	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5058564	U2OS	8
-	10.6019/CHEMBL5058564	Fibroblast	8
-	10.6019/CHEMBL5058564	HEK-293T	8
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2

Data from ChEMBL 36 via Core Engine