Compound Detail

CHEMBL458001

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O=C(Nc1cccc(Cn2ncc(N3CCNCC3)c(Cl)c2=O)c1)c1ccc(-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458001
Phase	Preclinical
Structure Type	MOL
InChI Key	IIGRUZXPSNFKHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.0

MW (Da)

4.27

ALogP

HBA

HBD

79.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 10 meas. best 7.52

EC50 1 meas. best 5.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.52	7.52	30.2	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.22	7.22	60.3	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.81	6.81	154.9	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	6.38	6.38	416.9	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.31	6.31	489.8	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	6.28	6.28	524.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.2	6.2	631.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.09	6.09	812.8	1
Beta-2 adrenergic receptor CHEMBL210	Ki	5.64	5.64	2290.9	1
D(2) dopamine receptor CHEMBL217	Ki	5.28	5.28	5248.1	1
Mas-related G-protein coupled receptor member X1 CHEMBL5850	EC50	5.08	5.08	8317.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	30.2	nM	7.52	Displacement of [3H]mesulergine from 5HT2C receptor expressed in HEK293 cells	19146417
5-hydroxytryptamine receptor 2A	Ki	=	60.26	nM	7.22	Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells	19146417
5-hydroxytryptamine receptor 2B	Ki	=	154.88	nM	6.81	Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells	19146417
5-hydroxytryptamine receptor 1D	Ki	=	416.87	nM	6.38	Displacement of [3H]5HT from 5HT1D receptor expressed in CHO cells	19146417
5-hydroxytryptamine receptor 6	Ki	=	489.78	nM	6.31	Displacement of [3H]LSD from 5HT6 receptor expressed in human HeLa cells	19146417
5-hydroxytryptamine receptor 1B	Ki	=	524.81	nM	6.28	Displacement of [3H]5HT from 5HT1B receptor expressed in CHO cells	19146417
Alpha-1B adrenergic receptor	Ki	=	630.96	nM	6.2	Displacement of [3H]prazosin from adrenergic Alpha-1B receptor expressed in CHO ...	19146417
D(3) dopamine receptor	Ki	=	812.83	nM	6.09	Displacement of [125I]iodosulpiride from dopamine D3 receptor expressed in CHO c...	19146417
Beta-2 adrenergic receptor	Ki	=	2290.87	nM	5.64	Displacement of [125I]iodocyanopindolol from adrenergic beta2 receptor expressed...	19146417
D(2) dopamine receptor	Ki	=	5248.07	nM	5.28	Displacement of [125I]iodosulpiride from dopamine D2 receptor expressed in CHO c...	19146417
Mas-related G-protein coupled receptor member X1	EC50	=	8317.64	nM	5.08	Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as i...	19146417

PubMed	DOI	Target Context	# Activities
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 1B	1
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 1D	1
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 2A	1
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 2B	1
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 2C	1
19146417	10.1021/jm800962k	5-hydroxytryptamine receptor 6	1
19146417	10.1021/jm800962k	Alpha-1B adrenergic receptor	1
19146417	10.1021/jm800962k	Beta-2 adrenergic receptor	1
19146417	10.1021/jm800962k	D(2) dopamine receptor	1
19146417	10.1021/jm800962k	D(3) dopamine receptor	1
19146417	10.1021/jm800962k	Mas-related G-protein coupled receptor member X1	1

Data from ChEMBL 36 via Core Engine