Compound Detail

CHEMBL14022

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CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL14022
Phase	Preclinical
Structure Type	MOL
InChI Key	XEMCUJCVRDSIHH-YFVAEKQCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.6

MW (Da)

2.64

ALogP

HBA

HBD

71.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.3

EC50 1 meas. best 7.8

Ki 1 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	8.66	8.66	2.2	1
5-hydroxytryptamine receptor 2B CHEMBL1833	EC50	7.8	7.8	16.0	1
D(2) dopamine receptor CHEMBL339	IC50	7.3	7.3	50.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	IC50	6.55	6.55	280.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	6.51	6.51	310.0	1
D(1A) dopamine receptor CHEMBL265	IC50	6.07	6.07	850.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	IC50	5.9	5.9	1270.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	5.59	5.59	2550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2B	Ki	=	2.2	nM	8.66	Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cel...	23606928
5-hydroxytryptamine receptor 2B	EC50	=	16.0	nM	7.8	Agonist activity at human 5-HT2B receptor transfected in CHO cell assessed as IP...	23606928
D(2) dopamine receptor	IC50	=	50.0	nM	7.3	Displacement of [3H]spiroperidol from D2 receptor in rat striatum	9871719
Serotonin 2 (5-HT2) receptor	IC50	=	280.0	nM	6.55	Displacement of [3H]ketanserin from 5-hydroxytryptamine 2 receptor in rat pre fr...	9871719
5-hydroxytryptamine receptor 1A	IC50	=	310.0	nM	6.51	Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor in rat hippoc...	9871719
D(1A) dopamine receptor	IC50	=	850.0	nM	6.07	Displacement of [3H]SCH-23390 from D1 receptor in rat striatum	9871719
Adrenergic receptor alpha-2	IC50	=	1270.0	nM	5.9	Displacement of [3H]yohimbine from Alpha-2 adrenergic receptor in rat frontal co...	9871719
Adrenergic receptor alpha-1	IC50	=	2550.0	nM	5.59	Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in rat frontal cor...	9871719

PubMed	DOI	Target Context	# Activities
23606928	10.1021/ml3003814	5-hydroxytryptamine receptor 2B	4
9871719	10.1016/s0960-894x(98)00166-8	Adrenergic receptor alpha-1	1
9871719	10.1016/s0960-894x(98)00166-8	Adrenergic receptor alpha-2	1
9871719	10.1016/s0960-894x(98)00166-8	D(1A) dopamine receptor	1
9871719	10.1016/s0960-894x(98)00166-8	D(2) dopamine receptor	1
9871719	10.1016/s0960-894x(98)00166-8	5-hydroxytryptamine receptor 1A	1
9871719	10.1016/s0960-894x(98)00166-8	Serotonin 2 (5-HT2) receptor	1

Data from ChEMBL 36 via Core Engine