Compound Detail

CHEMBL4876799

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CCCCCCNC(=O)/N=C(\N)NC1CCc2nc(N)sc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4876799
Phase	Preclinical
Structure Type	MOL
InChI Key	FZTHGRYFMPGYHV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

338.5

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 5.95

EC50 1 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H2 receptor CHEMBL1941	EC50	6.83	6.83	147.9	1
Histamine H2 receptor CHEMBL1941	Ki	5.95	5.95	1122.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.9	5.9	1258.9	1
D(3) dopamine receptor CHEMBL234	Ki	5.9	5.9	1258.9	1
Histamine H3 receptor CHEMBL264	Ki	5.82	5.82	1513.6	1
Histamine H1 receptor CHEMBL231	Ki	5.71	5.71	1949.8	1
Histamine H4 receptor CHEMBL3759	Ki	4.78	4.78	16595.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H2 receptor	EC50	=	147.91	nM	6.83	Agonist activity at human histamine receptor expressed in sf9 insect cell membra...	33548637
Histamine H2 receptor	Ki	=	1122.02	nM	5.95	Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i...	33548637
D(2) dopamine receptor	Ki	=	1258.93	nM	5.9	Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29...	33548637
D(3) dopamine receptor	Ki	=	1258.93	nM	5.9	Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293...	33548637
Histamine H3 receptor	Ki	=	1513.56	nM	5.82	Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in...	33548637
Histamine H1 receptor	Ki	=	1949.84	nM	5.71	Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9...	33548637
Histamine H4 receptor	Ki	=	16595.87	nM	4.78	Displacement of [3H]histamine from human histamine H4 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	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
33548637	10.1016/j.ejmech.2021.113190	D(2) dopamine receptor	1
33548637	10.1016/j.ejmech.2021.113190	D(3) dopamine receptor	1

Data from ChEMBL 36 via Core Engine