Compound Detail

CHEMBL236675

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CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(C(F)(F)F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL236675
Phase	Preclinical
Structure Type	MOL
InChI Key	RVSCXYLNWULPGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

4.29

ALogP

HBA

HBD

33.7

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.7

Kd 1 meas. best 7.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.7	8.7	2.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	8.57	8.57	2.7	1
Histamine H3 receptor CHEMBL264	Ki	8.14	8.14	7.3	1
Histamine H3 receptor CHEMBL264	Kd	7.9	7.9	12.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	2.0	nM	8.7	Binding affinity to rat SERT	17616397
Sodium-dependent serotonin transporter	Ki	=	2.7	nM	8.57	Binding affinity to human SERT	17616397
Histamine H3 receptor	Ki	=	7.3	nM	8.14	Binding affinity to human histamine H3 receptor	17616397
Histamine H3 receptor	Kd	=	12.59	nM	7.9	Antagonist activity at human histamine H3 receptor	17616397

PubMed	DOI	Target Context	# Activities
17616397	10.1016/j.bmcl.2007.06.061	Rattus norvegicus	3
17616397	10.1016/j.bmcl.2007.06.061	Brain	3
17616397	10.1016/j.bmcl.2007.06.061	Sodium-dependent serotonin transporter	2
17616397	10.1016/j.bmcl.2007.06.061	Histamine H3 receptor	2

Data from ChEMBL 36 via Core Engine