Compound Detail

CHEMBL4743049

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Cl.Clc1cccc(COc2cncc(N3CCNCC3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743049
Phase	Preclinical
Structure Type	MOL
InChI Key	NMUNRTCTDLORDR-UHFFFAOYSA-N
Parent Compound	CHEMBL494947
Active Moiety	CHEMBL494947

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

304.8

MW (Da)

2.12

ALogP

HBA

HBD

50.3

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H18Cl2N4O
MW	341.24
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-1.71

Activity Summary

Ki 17 meas. best 8.03

IC50 3 meas. best 5.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.03	8.03	9.4	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	8.0	8.0	9.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.49	7.49	32.7	1
5-hydroxytryptamine receptor 3A CHEMBL1899	Ki	7.2	7.2	63.7	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	7.16	7.16	69.5	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.98	6.98	104.9	1
D(3) dopamine receptor CHEMBL234	Ki	6.55	6.55	284.1	1
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	6.53	6.53	293.1	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	6.35	6.35	444.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.25	6.25	556.1	1
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	6.07	6.07	850.8	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.02	6.02	955.2	1
5-hydroxytryptamine receptor 1E CHEMBL2182	Ki	5.84	5.84	1446.4	1
Histamine H1 receptor CHEMBL231	Ki	5.84	5.84	1447.1	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	5.78	5.78	1662.7	1
Beta-1 adrenergic receptor CHEMBL213	Ki	5.69	5.69	2028.2	1
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.36	5.36	4418.8	1
N-formyl peptide receptor 3 CHEMBL5646	IC50	5.29	5.29	5128.9	1
G-protein coupled receptor 183 CHEMBL3259470	IC50	5.25	5.25	5556.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.13	5.13	7437.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	9.447	nM	8.03	PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2B	Ki	=	9.943	nM	8.0	PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati...	-
Sigma non-opioid intracellular receptor 1	Ki	=	32.67	nM	7.49	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
5-hydroxytryptamine receptor 3A	Ki	=	63.69	nM	7.2	PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1D	Ki	=	69.45	nM	7.16	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 2A	Ki	=	104.86	nM	6.98	PDSP Secondary Binding target: HTR2A - Compounds are tested at 10 uM concentrati...	-
D(3) dopamine receptor	Ki	=	284.08	nM	6.55	PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio...	-
Muscarinic acetylcholine receptor M5	Ki	=	293.13	nM	6.53	PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M4	Ki	=	443.96	nM	6.35	PDSP Secondary Binding target: CHRM4 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 7	Ki	=	556.1	nM	6.25	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Muscarinic acetylcholine receptor M3	Ki	=	850.84	nM	6.07	PDSP Secondary Binding target: CHRM3 - Compounds are tested at 10 uM concentrati...	-
Muscarinic acetylcholine receptor M1	Ki	=	955.21	nM	6.02	PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 1E	Ki	=	1446.44	nM	5.84	PDSP Secondary Binding target: HTR1E - Compounds are tested at 10 uM concentrati...	-
Histamine H1 receptor	Ki	=	1447.11	nM	5.84	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 1B	Ki	=	1662.65	nM	5.78	PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentrati...	-
Beta-1 adrenergic receptor	Ki	=	2028.15	nM	5.69	PDSP Secondary Binding target: ADRB1 - Compounds are tested at 10 uM concentrati...	-
G-protein coupled receptor 35	IC50	=	4418.81	nM	5.36	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35	-
N-formyl peptide receptor 3	IC50	=	5128.89	nM	5.29	GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3	-
G-protein coupled receptor 183	IC50	=	5556.26	nM	5.25	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183	-
5-hydroxytryptamine receptor 1A	Ki	=	7437.04	nM	5.13	PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentrati...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5724696	TERT-RPE1	24
-	10.6019/CHEMBL5724696	U2OS	24
-	10.6019/CHEMBL4689842	HEK-293T	9
-	10.6019/CHEMBL4689842	Fibroblast	7
-	10.6019/CHEMBL4689842	U2OS	7
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	5
-	10.6019/CHEMBL5209801	Adhesion G-protein coupled receptor F1	5
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	5
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	5
-	10.6019/CHEMBL5209801	Apelin receptor	5
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	5
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	5
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	5
-	10.6019/CHEMBL5209801	Type-1 angiotensin II receptor	5
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	5
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	5
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	5
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5060014	Glycogen synthase kinase-3 beta	1
-	10.6019/CHEMBL5060014	Bromodomain-containing protein 4	1

Data from ChEMBL 36 via Core Engine