Compound Detail

CHEMBL2018875

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COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018875
Phase	Preclinical
Structure Type	MOL
InChI Key	GLHHFOSVBQQNAW-GDYXXZBVSA-N
Parent Compound	CHEMBL2021721
Active Moiety	CHEMBL2021721

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

757.0

MW (Da)

6.34

ALogP

HBA

HBD

126.5

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C42H53ClN4O7S
MW	793.43
Aromatic Rings	4
Heavy Atoms	54
NP-Likeness	-0.78

Activity Summary

IC50 12 meas. best 5.67

Ki 7 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.2	7.2	63.4	1
Kappa-type opioid receptor CHEMBL237	Ki	6.71	6.71	195.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.31	6.31	494.8	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.28	6.28	527.8	1
Histamine H3 receptor CHEMBL264	Ki	6.19	6.19	645.1	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.08	6.08	840.8	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.9	5.9	1259.7	1
CX3C chemokine receptor 1 CHEMBL4843	IC50	5.67	5.67	2142.5	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.47	5.47	3419.0	1
Psychosine receptor CHEMBL3714081	IC50	5.42	5.42	3849.2	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.33	5.33	4655.9	1
Adhesion G-protein coupled receptor F1 CHEMBL4523872	IC50	5.3	5.3	5042.3	1
Glucagon-like peptide 1 receptor CHEMBL1784	IC50	5.29	5.29	5093.5	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.28	5.28	5212.0	1
Apelin receptor CHEMBL1628481	IC50	5.26	5.26	5430.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.26	5.26	5504.1	1
C5a anaphylatoxin chemotactic receptor 1 CHEMBL2373	IC50	5.22	5.22	6076.1	1
Glucose-dependent insulinotropic receptor CHEMBL5652	IC50	5.05	5.05	8847.8	1
fMet-Leu-Phe receptor CHEMBL3359	IC50	5.04	5.04	9194.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	63.38	nM	7.2	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Kappa-type opioid receptor	Ki	=	194.98	nM	6.71	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
Sigma non-opioid intracellular receptor 1	Ki	=	494.82	nM	6.31	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Muscarinic acetylcholine receptor M2	Ki	=	527.84	nM	6.28	PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati...	-
Histamine H3 receptor	Ki	=	645.06	nM	6.19	PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentratio...	-
Muscarinic acetylcholine receptor M5	Ki	=	840.81	nM	6.08	PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati...	-
Alpha-2C adrenergic receptor	Ki	=	1259.65	nM	5.9	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
CX3C chemokine receptor 1	IC50	=	2142.54	nM	5.67	GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1	-
Sphingosine 1-phosphate receptor 1	IC50	=	3419.01	nM	5.47	GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1	-
Psychosine receptor	IC50	=	3849.2	nM	5.42	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65	-
G-protein coupled receptor 35	IC50	=	4655.95	nM	5.33	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35	-
Adhesion G-protein coupled receptor F1	IC50	=	5042.32	nM	5.3	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1	-
Glucagon-like peptide 1 receptor	IC50	=	5093.53	nM	5.29	GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R	-
G-protein coupled receptor 183	IC50	=	5212.0	nM	5.28	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
Muscarinic acetylcholine receptor M2	IC50	=	5504.08	nM	5.26	GPCR PRESTO-Tango dose-response in antagonist mode with target: CHRM2	-
Apelin receptor	IC50	=	5429.99	nM	5.26	GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR	-
C5a anaphylatoxin chemotactic receptor 1	IC50	=	6076.1	nM	5.22	GPCR PRESTO-Tango dose-response in antagonist mode with target: C5AR1	-
Glucose-dependent insulinotropic receptor	IC50	=	8847.84	nM	5.05	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119	-
fMet-Leu-Phe receptor	IC50	=	9194.65	nM	5.04	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5303300	U2OS	304
-	10.6019/CHEMBL5303300	HEK-293T	304
-	10.6019/CHEMBL5303300	Fibroblast	304
-	10.6019/CHEMBL5058564	Fibroblast	9
-	10.6019/CHEMBL5058564	U2OS	8
-	10.6019/CHEMBL5058564	HEK-293T	7
22483585	10.1016/j.bmcl.2012.03.065	Rattus norvegicus	4
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	2
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2

Data from ChEMBL 36 via Core Engine