Compound Detail

CHEMBL236676

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CNCc1cc(C#CCCN2CCOCC2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL236676
Phase	Preclinical
Structure Type	MOL
InChI Key	MFLUAACJGOHFDP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.9

MW (Da)

4.94

ALogP

HBA

HBD

33.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.14

Kd 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.14	8.14	7.3	1
Histamine H3 receptor CHEMBL264	Kd	7.89	7.89	12.9	1
Histamine H3 receptor CHEMBL264	Ki	7.89	7.89	13.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.77	7.77	17.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	7.3	nM	8.14	Binding affinity to rat SERT	17616397
Histamine H3 receptor	Kd	=	12.88	nM	7.89	Antagonist activity at human histamine H3 receptor	17616397
Histamine H3 receptor	Ki	=	13.0	nM	7.89	Binding affinity to human histamine H3 receptor	17616397
Sodium-dependent serotonin transporter	Ki	=	17.0	nM	7.77	Binding affinity to human SERT	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