Compound Detail

CHEMBL1256844

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256844
Phase	Preclinical
Structure Type	MOL
InChI Key	XQCJOYZLWFNDIO-PKLMIRHRSA-N
Parent Compound	CHEMBL282199
Active Moiety	CHEMBL282199

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

352.5

MW (Da)

2.67

ALogP

HBA

HBD

60.9

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H29ClN2O3S
MW	388.96
Aromatic Rings	1
Heavy Atoms	24
NP-Likeness	-1.31

Activity Summary

Ki 11 meas. best 8.9

IC50 4 meas. best 5.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.9	8.88	1.3	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.99	7.99	10.2	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	7.37	7.37	42.3	1
Mu-type opioid receptor CHEMBL233	Ki	6.73	6.73	184.7	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.51	6.51	311.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.35	6.35	447.6	1
D(3) dopamine receptor CHEMBL234	Ki	6.25	6.25	568.2	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.93	5.93	1178.3	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.77	5.77	1691.6	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	5.76	5.76	1740.8	1
Plasmodium falciparum CHEMBL364	IC50	5.1	5.0	7943.3	4

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	140.0	mL.min-1.kg-1	Rattus norvegicus
F	-	%	Rattus norvegicus
T1/2	0.5	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	1.259	nM	8.9	Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 usin...	12392747
5-hydroxytryptamine receptor 7	Ki	=	1.378	nM	8.86	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Sigma intracellular receptor 2	Ki	=	10.15	nM	7.99	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 5A	Ki	=	42.29	nM	7.37	PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati...	-
Mu-type opioid receptor	Ki	=	184.71	nM	6.73	PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati...	-
Alpha-2B adrenergic receptor	Ki	=	310.99	nM	6.51	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Kappa-type opioid receptor	Ki	=	447.61	nM	6.35	PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	568.2	nM	6.25	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Alpha-2A adrenergic receptor	Ki	=	1178.29	nM	5.93	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1B	Ki	=	1691.61	nM	5.77	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
Alpha-2C adrenergic receptor	Ki	=	1740.8	nM	5.76	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
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 3D7 after 72 hrs by SYBR g...	19734910
Plasmodium falciparum	IC50	=	10000.0	nM	5.0	Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr...	19734910
Plasmodium falciparum	IC50	=	12589.25	nM	4.9	Antiplasmodial activity against Plasmodium falciparum GB4 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
-	10.6019/CHEMBL4689842	Fibroblast	8
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
19734910	10.1038/nchembio.215	Plasmodium falciparum	4
12392747	10.1016/s0960-894x(02)00690-x	Rattus norvegicus	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine