Compound Detail

CHEMBL4215605

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Clc1ccc(CCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215605
Phase	Preclinical
Structure Type	MOL
InChI Key	MTJKUJXJFAFMQG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.4

MW (Da)

6.03

ALogP

HBA

HBD

6.5

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.12

IC50 1 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.12	9.12	0.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.2	8.2	6.3	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	6.08	6.08	840.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.75	nM	9.12	Displacement of [3H]-LSD from recombinant human 5-HT7 receptor expressed in CHO ...	29138029
5-hydroxytryptamine receptor 1A	Ki	=	6.3	nM	8.2	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29138029
Sodium-dependent serotonin transporter	IC50	=	840.0	nM	6.08	Inhibition of SERT in rat brain synaptosomes assessed as reduction in [3H]-5-HT ...	29138029

PubMed	DOI	Target Context	# Activities
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 1A	2
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 7	2
29138029	10.1016/j.bmcl.2017.11.007	Sodium-dependent serotonin transporter	2

Data from ChEMBL 36 via Core Engine