Compound Detail

CHEMBL5076314

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CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1.Cl.Cl.O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5076314
Phase	Preclinical
Structure Type	MOL
InChI Key	ABIBJNNJHQWDGO-UHFFFAOYSA-N
Parent Compound	CHEMBL106525
Active Moiety	CHEMBL106525

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

368.5

MW (Da)

4.88

ALogP

HBA

HBD

31.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H28Cl2N4O
MW	459.42
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.05

Activity Summary

Ki 20 meas. best 7.4

EC50 1 meas. best 5.9

IC50 1 meas. best 5.45

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.4	7.4	39.9	1
Histamine H3 receptor CHEMBL264	Ki	7.08	7.08	82.4	1
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	6.92	6.92	119.7	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	6.69	6.69	203.6	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.42	6.42	377.8	1
Histamine H1 receptor CHEMBL231	Ki	6.39	6.39	402.9	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.38	6.38	413.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.38	6.38	412.2	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	6.35	6.35	450.6	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	6.14	6.14	717.0	1
Beta-2 adrenergic receptor CHEMBL210	Ki	6.09	6.09	810.5	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.03	6.03	936.3	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.94	5.94	1145.2	1
Psychosine receptor CHEMBL3714081	EC50	5.9	5.9	1265.3	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.8	5.8	1584.5	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	5.79	5.79	1620.5	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	5.76	5.76	1749.5	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	5.76	5.76	1750.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.64	5.64	2272.5	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	5.57	5.57	2715.2	1
Apelin receptor CHEMBL1628481	IC50	5.45	5.45	3563.9	1
D(1A) dopamine receptor CHEMBL2056	Ki	5.34	5.34	4543.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-2C adrenergic receptor	Ki	=	39.91	nM	7.4	PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat...	-
Histamine H3 receptor	Ki	=	82.42	nM	7.08	PDSP Secondary Binding target: HRH3 - Compounds are tested at 10 uM concentratio...	-
Sodium-dependent noradrenaline transporter	Ki	=	119.74	nM	6.92	PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentrat...	-
Muscarinic acetylcholine receptor M2	Ki	=	203.56	nM	6.69	PDSP Secondary Binding target: CHRM2 - Compounds are tested at 10 uM concentrati...	-
5-hydroxytryptamine receptor 6	Ki	=	377.83	nM	6.42	PDSP Secondary Binding target: HTR6 - Compounds are tested at 10 uM concentratio...	-
Histamine H1 receptor	Ki	=	402.9	nM	6.39	PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentratio...	-
5-hydroxytryptamine receptor 7	Ki	=	413.9	nM	6.38	PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio...	-
Sigma non-opioid intracellular receptor 1	Ki	=	412.2	nM	6.38	PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra...	-
Sodium-dependent dopamine transporter	Ki	=	450.61	nM	6.35	PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat...	-
Muscarinic acetylcholine receptor M1	Ki	=	717.05	nM	6.14	PDSP Secondary Binding target: CHRM1 - Compounds are tested at 10 uM concentrati...	-
Beta-2 adrenergic receptor	Ki	=	810.5	nM	6.09	PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentrati...	-
Sigma intracellular receptor 2	Ki	=	936.26	nM	6.03	PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat...	-
Sodium-dependent serotonin transporter	Ki	=	1145.25	nM	5.94	PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentrat...	-
Psychosine receptor	EC50	=	1265.31	nM	5.9	GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65	-
Alpha-1A adrenergic receptor	Ki	=	1584.53	nM	5.8	PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentrat...	-
5-hydroxytryptamine receptor 1D	Ki	=	1620.5	nM	5.79	PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati...	-
Alpha-1D adrenergic receptor	Ki	=	1749.45	nM	5.76	PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentrat...	-
Alpha-2B adrenergic receptor	Ki	=	1750.05	nM	5.76	PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat...	-
Alpha-2A adrenergic receptor	Ki	=	2272.48	nM	5.64	PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat...	-
Alpha-1B adrenergic receptor	Ki	=	2715.19	nM	5.57	PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentrat...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL5058577	HEK-293T	304
-	10.6019/CHEMBL5058577	U2OS	304
-	10.6019/CHEMBL5058577	Fibroblast	304
-	10.6019/CHEMBL5724801	Fibroblast	304
-	10.6019/CHEMBL5724801	U2OS	304
-	10.6019/CHEMBL5724801	HEK-293T	304
-	10.6019/CHEMBL5058564	Fibroblast	9
-	10.6019/CHEMBL5058564	U2OS	9
-	10.6019/CHEMBL5058564	HEK-293T	8
-	10.6019/CHEMBL5209801	Alpha-2A adrenergic receptor	2
-	10.6019/CHEMBL5209801	G-protein coupled receptor 35	2
-	10.6019/CHEMBL5209801	Free fatty acid receptor 4	2
-	10.6019/CHEMBL5209801	C5a anaphylatoxin chemotactic receptor 1	2
-	10.6019/CHEMBL5209801	Sphingosine 1-phosphate receptor 1	2
-	10.6019/CHEMBL5209801	Glucose-dependent insulinotropic receptor	2
-	10.6019/CHEMBL5209801	N-formyl peptide receptor 2	2
-	10.6019/CHEMBL5209801	Apelin receptor	2
-	10.6019/CHEMBL5209801	CX3C chemokine receptor 1	2
-	10.6019/CHEMBL5209801	Glucagon-like peptide 1 receptor	2
-	10.6019/CHEMBL5209801	Beta-2 adrenergic receptor	2

Data from ChEMBL 36 via Core Engine