Compound Detail

CHEMBL4846201

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Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4846201
Phase	Preclinical
Structure Type	MOL
InChI Key	TYUKINNXLNULMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.6

MW (Da)

3.24

ALogP

HBA

HBD

118.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.25

EC50 3 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	7.25	7.25	56.2	1
Histamine H2 receptor CHEMBL1941	Ki	7.22	7.22	60.3	1
D(3) dopamine receptor CHEMBL234	EC50	6.38	6.38	416.9	1
D(2) dopamine receptor CHEMBL217	Ki	6.23	6.23	588.8	1
Histamine H4 receptor CHEMBL3759	Ki	6.11	6.11	776.2	1
Histamine H3 receptor CHEMBL264	Ki	5.64	5.64	2290.9	1
Histamine H2 receptor CHEMBL1941	EC50	5.6	5.6	2511.9	1
D(2) dopamine receptor CHEMBL217	EC50	5.53	5.53	2951.2	1
Histamine H1 receptor CHEMBL231	Ki	5.15	5.15	7079.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	56.23	nM	7.25	Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293...	33548637
Histamine H2 receptor	Ki	=	60.26	nM	7.22	Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i...	33548637
D(3) dopamine receptor	EC50	=	416.87	nM	6.38	Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce...	33548637
D(2) dopamine receptor	Ki	=	588.84	nM	6.23	Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29...	33548637
Histamine H4 receptor	Ki	=	776.25	nM	6.11	Displacement of [3H]histamine from human histamine H4 receptor expressed in sf9 ...	33548637
Histamine H3 receptor	Ki	=	2290.87	nM	5.64	Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in...	33548637
Histamine H2 receptor	EC50	=	2511.89	nM	5.6	Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex...	33548637
D(2) dopamine receptor	EC50	=	2951.21	nM	5.53	Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c...	33548637
Histamine H1 receptor	Ki	=	7079.46	nM	5.15	Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9...	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