Compound Detail

CHEMBL531742

Enter ChEMBL ID:

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

CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL531742
Phase	Preclinical
Structure Type	MOL
InChI Key	NQLIYKXNAXKMBL-UHFFFAOYSA-N
Parent Compound	CHEMBL140979
Active Moiety	CHEMBL140979

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

411.5

MW (Da)

5.52

ALogP

HBA

HBD

77.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H26ClN3O2
MW	447.97
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.38

Activity Summary

IC50 15 meas. best 5.73

Ki 15 meas. best 6.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.64	6.64	226.9	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.48	6.48	328.2	1
Mu-type opioid receptor CHEMBL233	Ki	6.3	6.3	494.9	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.26	6.26	548.2	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.16	6.16	700.5	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.73	5.73	1848.4	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	5.71	5.71	1958.4	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	5.68	5.68	2083.5	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.64	5.64	2276.7	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	5.63	5.63	2331.6	1
5-hydroxytryptamine receptor 5A CHEMBL3426	Ki	5.61	5.61	2452.7	1
CX3C chemokine receptor 1 CHEMBL4843	IC50	5.58	5.58	2597.5	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.56	5.56	2775.2	1
Adhesion G-protein coupled receptor F1 CHEMBL4523872	IC50	5.55	5.55	2839.1	1
fMet-Leu-Phe receptor CHEMBL3359	IC50	5.51	5.51	3065.5	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.5	5.5	3141.6	1
Sphingosine 1-phosphate receptor 1 CHEMBL4333	IC50	5.5	5.5	3180.1	1
Apelin receptor CHEMBL1628481	IC50	5.47	5.47	3417.0	1
Psychosine receptor CHEMBL3714081	IC50	5.46	5.46	3478.5	1
N-formyl peptide receptor 3 CHEMBL5646	IC50	5.46	5.46	3483.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.45	5.45	3537.5	1
Alpha-2A adrenergic receptor CHEMBL1867	IC50	5.41	5.41	3914.5	1
Glucagon-like peptide 1 receptor CHEMBL1784	IC50	5.41	5.41	3864.8	1
Muscarinic acetylcholine receptor M2 CHEMBL211	IC50	5.4	5.4	3980.9	1
Glucose-dependent insulinotropic receptor CHEMBL5652	IC50	5.4	5.4	4007.1	1
Translocator protein CHEMBL5742	Ki	5.4	5.4	4012.4	1
Type-1 angiotensin II receptor CHEMBL227	IC50	5.36	5.36	4409.6	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.35	5.35	4438.6	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.2	5.2	6306.7	1
Free fatty acid receptor 4 CHEMBL5339	IC50	4.99	4.99	10335.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2B	Ki	=	226.94	nM	6.64	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2C	Ki	=	328.25	nM	6.48	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
Mu-type opioid receptor	Ki	=	494.94	nM	6.3	PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2A	Ki	=	548.24	nM	6.26	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
Sigma intracellular receptor 2	Ki	=	700.49	nM	6.16	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
G-protein coupled receptor 183	IC50	=	1848.39	nM	5.73	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
Muscarinic acetylcholine receptor M4	Ki	=	1958.4	nM	5.71	PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentrati...	-
Alpha-1D adrenergic receptor	Ki	=	2083.53	nM	5.68	PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentrat...	-
Sigma non-opioid intracellular receptor 1	Ki	=	2276.67	nM	5.64	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Muscarinic acetylcholine receptor M1	Ki	=	2331.58	nM	5.63	PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 5A	Ki	=	2452.73	nM	5.61	PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati...	-
CX3C chemokine receptor 1	IC50	=	2597.49	nM	5.58	GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1	-
5-hydroxytryptamine receptor 1D	Ki	=	2775.24	nM	5.56	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
Adhesion G-protein coupled receptor F1	IC50	=	2839.13	nM	5.55	GPCR PRESTO-Tango dose-response in antagonist mode with target: ADGRF1	-
fMet-Leu-Phe receptor	IC50	=	3065.46	nM	5.51	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR1	-
Sphingosine 1-phosphate receptor 1	IC50	=	3180.14	nM	5.5	GPCR PRESTO-Tango dose-response in antagonist mode with target: S1PR1	-
Alpha-2B adrenergic receptor	Ki	=	3141.6	nM	5.5	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Apelin receptor	IC50	=	3417.03	nM	5.47	GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR	-
Psychosine receptor	IC50	=	3478.47	nM	5.46	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65	-
N-formyl peptide receptor 3	IC50	=	3483.76	nM	5.46	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	345
-	10.6019/CHEMBL4689842	Fibroblast	345
-	10.6019/CHEMBL4689842	HEK-293T	344
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
20485427	10.1038/nature09107	Plasmodium falciparum	4
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5060014	Peregrin	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine