Compound Detail

CHEMBL1935574

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Nc1nc(N2CCNCC2)c2ccc(-c3ccco3)cc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1935574
Phase	Preclinical
Structure Type	MOL
InChI Key	UBEJREHBDACTGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

295.4

MW (Da)

1.88

ALogP

HBA

HBD

80.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H17N5O
MW	295.35
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-1.25

Activity Summary

Ki 13 meas. best 8.15

IC50 1 meas. best 6.97

Kd 1 meas. best 7.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H4 receptor CHEMBL3759	Ki	8.15	7.9233	7.0	3
Histamine H4 receptor CHEMBL5657	Ki	7.64	7.64	23.0	1
Histamine H4 receptor CHEMBL3759	Kd	7.39	7.39	40.7	1
Histamine H4 receptor CHEMBL3759	IC50	6.97	6.97	106.0	1
Histamine H4 receptor CHEMBL4468	Ki	6.76	6.76	174.0	1
Histamine H3 receptor CHEMBL3263	Ki	5.97	5.97	1070.0	1
Histamine H3 receptor CHEMBL4124	Ki	5.59	5.59	2560.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.49	5.49	3235.9	1
Histamine H1 receptor CHEMBL4322	Ki	5.48	5.48	3300.0	1
Histamine H3 receptor CHEMBL264	Ki	5.47	5.47	3388.4	2
Histamine H1 receptor CHEMBL4701	Ki	5.44	5.44	3600.0	1
Histamine H1 receptor CHEMBL231	Ki	4.98	4.98	10500.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
F	47.0	%	Mus musculus
T1/2	6.87	hr	Mus musculus
T1/2	0.06833	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H4 receptor	Ki	=	7.0	nM	8.15	Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as ...	22153663
Histamine H4 receptor	Ki	=	15.14	nM	7.82	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ...	23558237
Histamine H4 receptor	Ki	=	16.0	nM	7.8	Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membr...	22153663
Histamine H4 receptor	Ki	=	23.0	nM	7.64	Displacement of [3H]histamine from mouse H4R	22153663
Histamine H4 receptor	Kd	=	40.74	nM	7.39	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ...	23558237
Histamine H4 receptor	IC50	=	106.0	nM	6.97	Antagonist activity at human H4 receptor expressed in HEK293T cells assessed as ...	22153663
Histamine H4 receptor	Ki	=	174.0	nM	6.76	Displacement of [3H]histamine from rat H4R	22153663
Histamine H3 receptor	Ki	=	1070.0	nM	5.97	Displacement of [3H]histamine from mouse H3R	22153663
Histamine H3 receptor	Ki	=	2560.0	nM	5.59	Displacement of [3H]histamine from rat H3R	22153663
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	3235.94	nM	5.49	Displacement of [3H]astemizole from human ERG channel	23558237
Histamine H1 receptor	Ki	=	3300.0	nM	5.48	Displacement of [3H]histamine from mouse H1R	22153663
Histamine H3 receptor	Ki	=	3408.0	nM	5.47	Displacement of [3H]histamine from human H3 receptor expressed in HEK cell membr...	22153663
Histamine H3 receptor	Ki	=	3388.44	nM	5.47	Displacement of [3H]histamine from human histamine H3 receptor expressed in HEK ...	23558237
Histamine H1 receptor	Ki	=	3600.0	nM	5.44	Displacement of [3H]histamine from rat H1R	22153663
Histamine H1 receptor	Ki	=	10500.0	nM	4.98	Displacement of [3H]histamine from human H1 receptor expressed in HEK cell membr...	22153663

Literature References

PubMed	DOI	Target Context	# Activities
22153663	10.1016/j.bmcl.2011.10.104	Histamine H4 receptor	6
22153663	10.1016/j.bmcl.2011.10.104	Histamine H3 receptor	3
22153663	10.1016/j.bmcl.2011.10.104	Histamine H1 receptor	3
22153663	10.1016/j.bmcl.2011.10.104	Unchecked	3
22153663	10.1016/j.bmcl.2011.10.104	Liver microsomes	2
22153663	10.1016/j.bmcl.2011.10.104	Mus musculus	2
23558237	10.1016/j.bmcl.2013.02.091	Histamine H4 receptor	2
22153663	10.1016/j.bmcl.2011.10.104	Liver	1
22153663	10.1016/j.bmcl.2011.10.104	Histamine H2 receptor	1
23558237	10.1016/j.bmcl.2013.02.091	Voltage-gated inwardly rectifying potassium channel KCNH2	1
23558237	10.1016/j.bmcl.2013.02.091	Unchecked	1
23558237	10.1016/j.bmcl.2013.02.091	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine