Compound Detail

CHEMBL1256998

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CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256998
Phase	Preclinical
Structure Type	MOL
InChI Key	YEQGKAOSYSXEPU-UHFFFAOYSA-N
Parent Compound	CHEMBL68131
Active Moiety	CHEMBL68131

Known Names

SB-204070A

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

382.9

MW (Da)

3.36

ALogP

HBA

HBD

74.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C19H28Cl2N2O4
MW	419.35
Aromatic Rings	1
Heavy Atoms	26
NP-Likeness	-0.90

Activity Summary

Ki 12 meas. best 7.5

IC50 7 meas. best 5.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.5	7.5	31.6	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	7.28	7.28	52.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.19	7.19	64.8	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.2	6.2	635.3	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.17	6.17	673.5	1
D(3) dopamine receptor CHEMBL234	Ki	6.17	6.17	668.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.02	6.02	963.6	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	5.88	5.88	1307.4	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.82	5.82	1525.1	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.73	5.73	1849.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.42	5.42	3782.2	1
Histamine H1 receptor CHEMBL231	Ki	5.33	5.33	4656.9	1
Plasmodium falciparum CHEMBL364	IC50	5.1	4.9571	7943.3	7

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	31.65	nM	7.5	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 2B	Ki	=	52.01	nM	7.28	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-
Sigma intracellular receptor 2	Ki	=	64.77	nM	7.19	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 2C	Ki	=	635.26	nM	6.2	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	668.88	nM	6.17	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Alpha-2C adrenergic receptor	Ki	=	673.49	nM	6.17	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 2A	Ki	=	963.6	nM	6.02	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 3A	Ki	=	1307.37	nM	5.88	PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentrati...	-
Alpha-2A adrenergic receptor	Ki	=	1525.11	nM	5.82	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
Alpha-1A adrenergic receptor	Ki	=	1849.05	nM	5.73	PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1D	Ki	=	3782.25	nM	5.42	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
Histamine H1 receptor	Ki	=	4656.93	nM	5.33	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	7943.28	nM	5.1	Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	15848.93	nM	4.8	Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	15848.93	nM	4.8	Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g...	19734910

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	10
-	10.6019/CHEMBL4689842	U2OS	9
19734910	10.1038/nchembio.215	Plasmodium falciparum	7
-	10.6019/CHEMBL4689842	Fibroblast	7
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine 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	Alpha-2A adrenergic receptor	5
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	4
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5665443	Uracil-DNA glycosylase	1
-	10.6019/CHEMBL5060014	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine