Compound Detail

CHEMBL4856005

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4856005
Phase	Preclinical
Structure Type	MOL
InChI Key	VFGWQQNKIVMZLG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.5

MW (Da)

1.78

ALogP

HBA

HBD

118.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.34

EC50 4 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H2 receptor CHEMBL1941	EC50	7.54	7.27	28.8	2
D(3) dopamine receptor CHEMBL234	EC50	7.47	7.47	33.9	1
D(3) dopamine receptor CHEMBL234	Ki	7.34	7.34	45.7	1
Histamine H2 receptor CHEMBL1941	Ki	7.16	7.16	69.2	1
D(2) dopamine receptor CHEMBL217	Ki	6.22	6.22	602.6	1
D(2) dopamine receptor CHEMBL217	EC50	5.78	5.78	1659.6	1
Histamine H1 receptor CHEMBL231	Ki	5.21	5.21	6165.9	1
Histamine H4 receptor CHEMBL3759	Ki	4.72	4.72	19054.6	1
Histamine H3 receptor CHEMBL264	Ki	4.71	4.71	19498.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H2 receptor	EC50	=	28.84	nM	7.54	Agonist activity at human histamine receptor expressed in sf9 insect cell membra...	33548637
D(3) dopamine receptor	EC50	=	33.88	nM	7.47	Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce...	33548637
D(3) dopamine receptor	Ki	=	45.71	nM	7.34	Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293...	33548637
Histamine H2 receptor	Ki	=	69.18	nM	7.16	Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i...	33548637
Histamine H2 receptor	EC50	=	100.0	nM	7.0	Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex...	33548637
D(2) dopamine receptor	Ki	=	602.56	nM	6.22	Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29...	33548637
D(2) dopamine receptor	EC50	=	1659.59	nM	5.78	Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c...	33548637
Histamine H1 receptor	Ki	=	6165.95	nM	5.21	Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9...	33548637
Histamine H4 receptor	Ki	=	19054.61	nM	4.72	Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ...	33548637
Histamine H3 receptor	Ki	=	19498.45	nM	4.71	Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in...	33548637

PubMed	DOI	Target Context	# Activities
33548637	10.1016/j.ejmech.2021.113190	Histamine H2 receptor	5
33548637	10.1016/j.ejmech.2021.113190	Unchecked	5
33548637	10.1016/j.ejmech.2021.113190	D(2) dopamine receptor	3
33548637	10.1016/j.ejmech.2021.113190	D(3) dopamine receptor	3
33548637	10.1016/j.ejmech.2021.113190	Histamine H1 receptor	1
33548637	10.1016/j.ejmech.2021.113190	Histamine H3 receptor	1
33548637	10.1016/j.ejmech.2021.113190	Histamine H4 receptor	1

Data from ChEMBL 36 via Core Engine