Compound Detail

CHEMBL72769

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CCC/N=C(\S)NCCCCc1c[nH]cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL72769
Phase	Preclinical
Structure Type	MOL
InChI Key	VDTPYXCCDUYBBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.4

MW (Da)

2.02

ALogP

HBA

HBD

53.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 7.3

EC50 1 meas. best 7.2

Ki 1 meas. best 8.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H4 receptor CHEMBL3759	Ki	8.0	8.0	10.0	1
Histamine H3 receptor CHEMBL5076	Kd	7.3	7.3	50.1	2
Histamine H4 receptor CHEMBL3759	EC50	7.2	7.2	63.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H4 receptor	Ki	=	10.0	nM	8.0	Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9...	21044842
Histamine H3 receptor	Kd	=	50.12	nM	7.3	In vitro inhibitory effect of histamine H3 antagonist on the electrically evoked...	7783156
Histamine H3 receptor	Kd	=	50.12	nM	7.3	Agonist activity at histamine H3 receptor in guinea pig ileum	21044842
Histamine H4 receptor	EC50	=	63.1	nM	7.2	Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells...	21044842

PubMed	DOI	Target Context	# Activities
21044842	10.1016/j.bmcl.2010.10.041	Histamine H4 receptor	3
7783156	10.1021/jm00012a025	Histamine H3 receptor	1
21044842	10.1016/j.bmcl.2010.10.041	Histamine H3 receptor	1

Data from ChEMBL 36 via Core Engine