Compound Detail

CHEMBL4853668

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CCCCCCNC(=O)/N=C(\N)NCCCc1sc(N)nc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4853668
Phase	Preclinical
Structure Type	MOL
InChI Key	CKIPXVNSJRXNTQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.5

MW (Da)

2.16

ALogP

HBA

HBD

118.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 7.85

EC50 5 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	7.85	7.85	14.1	1
Histamine H2 receptor CHEMBL2882	EC50	7.8	7.8	15.8	1
D(3) dopamine receptor CHEMBL234	EC50	7.63	7.63	23.4	1
Histamine H2 receptor CHEMBL1941	Ki	7.54	7.54	28.8	1
Histamine H2 receptor CHEMBL1941	EC50	7.41	7.24	38.9	2
D(2) dopamine receptor CHEMBL217	Ki	6.25	6.25	562.3	1
D(2) dopamine receptor CHEMBL217	EC50	5.76	5.76	1737.8	1
Histamine H3 receptor CHEMBL264	Ki	5.25	5.25	5623.4	1
Histamine H1 receptor CHEMBL231	Ki	5.11	5.11	7762.5	1
Histamine H4 receptor CHEMBL3759	Ki	5.09	5.09	8128.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	14.13	nM	7.85	Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293...	33548637
Histamine H2 receptor	EC50	=	15.85	nM	7.8	Agonist activity at guinea pig right atrium histamine H2 receptor assessed as in...	33548637
D(3) dopamine receptor	EC50	=	23.44	nM	7.63	Agonist activity at human histamine D3 receptor receptor expressed in HEK293T ce...	33548637
Histamine H2 receptor	Ki	=	28.84	nM	7.54	Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 i...	33548637
Histamine H2 receptor	EC50	=	38.9	nM	7.41	Agonist activity at human histamine receptor expressed in sf9 insect cell membra...	33548637
Histamine H2 receptor	EC50	=	85.11	nM	7.07	Agonist activity at human histamine H2 receptor expressed in HEK293T cells co-ex...	33548637
D(2) dopamine receptor	Ki	=	562.34	nM	6.25	Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29...	33548637
D(2) dopamine receptor	EC50	=	1737.8	nM	5.76	Agonist activity at human histamine D2L receptor receptor expressed in HEK293T c...	33548637
Histamine H3 receptor	Ki	=	5623.41	nM	5.25	Displacement of [3H]UR-P129 from human histamine H3 receptor expressed in sf9 in...	33548637
Histamine H1 receptor	Ki	=	7762.47	nM	5.11	Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9...	33548637
Histamine H4 receptor	Ki	=	8128.31	nM	5.09	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	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