Compound Detail

CHEMBL4853772

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Cc1nc(N)sc1CCCN/C(N)=N/C(=S)N[C@H](C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4853772
Phase	Preclinical
Structure Type	MOL
InChI Key	GUTIIYCXIXRNPB-LLVKDONJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.6

MW (Da)

2.51

ALogP

HBA

HBD

101.3

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.22

EC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	7.22	7.22	60.3	1
Histamine H2 receptor CHEMBL2882	EC50	7.05	7.05	89.1	1
Histamine H2 receptor CHEMBL1941	Ki	6.94	6.94	114.8	1
D(3) dopamine receptor CHEMBL234	EC50	6.78	6.78	166.0	1
Histamine H2 receptor CHEMBL1941	EC50	6.43	6.43	371.5	1
D(2) dopamine receptor CHEMBL217	Ki	5.93	5.93	1174.9	1
D(2) dopamine receptor CHEMBL217	EC50	5.82	5.82	1513.6	1
Histamine H4 receptor CHEMBL3759	Ki	4.57	4.57	26915.3	1
Histamine H3 receptor CHEMBL264	Ki	4.19	4.19	64565.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	60.26	nM	7.22	Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293...	33548637
Histamine H2 receptor	EC50	=	89.13	nM	7.05	Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in...	33548637
Histamine H2 receptor	Ki	=	114.82	nM	6.94	Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i...	33548637
D(3) dopamine receptor	EC50	=	165.96	nM	6.78	Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce...	33548637
Histamine H2 receptor	EC50	=	371.54	nM	6.43	Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex...	33548637
D(2) dopamine receptor	Ki	=	1174.9	nM	5.93	Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29...	33548637
D(2) dopamine receptor	EC50	=	1513.56	nM	5.82	Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c...	33548637
Histamine H4 receptor	Ki	=	26915.35	nM	4.57	Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ...	33548637
Histamine H3 receptor	Ki	=	64565.42	nM	4.19	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	7
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