Compound Detail

CHEMBL4209430

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Clc1ccc(CCN2CCN(c3nsc4ccccc34)CC2)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4209430
Phase	Preclinical
Structure Type	MOL
InChI Key	IWHKEAOARZJLDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

4.97

ALogP

HBA

HBD

19.4

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.08

IC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.08	9.08	0.8	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.92	7.92	12.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
CL	261.7	mL.min-1.g-1	Rattus norvegicus
T1/2	0.08833	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.84	nM	9.08	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29138029
5-hydroxytryptamine receptor 7	Ki	=	12.0	nM	7.92	Displacement of [3H]-LSD from recombinant human 5-HT7 receptor expressed in CHO ...	29138029
Sodium-dependent serotonin transporter	IC50	=	100.0	nM	7.0	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	Mus musculus	4
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 1A	2
29138029	10.1016/j.bmcl.2017.11.007	Sodium-dependent serotonin transporter	2
29138029	10.1016/j.bmcl.2017.11.007	5-hydroxytryptamine receptor 7	2
29138029	10.1016/j.bmcl.2017.11.007	ADMET	2

Data from ChEMBL 36 via Core Engine