Compound Detail

CHEMBL4286174

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Fc1ccc2[nH]cc(CCCN3CCN(c4ccccc4-c4ccccc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286174
Phase	Preclinical
Structure Type	MOL
InChI Key	IDAPODLHCQBQIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.5

MW (Da)

5.73

ALogP

HBA

HBD

22.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.96

IC50 1 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.96	8.96	1.1	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	8.12	8.12	7.6	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	1.1	nM	8.96	Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c...	29291438
Sodium-dependent serotonin transporter	IC50	=	7.6	nM	8.12	Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 min...	29291438
5-hydroxytryptamine receptor 1A	Ki	=	13.0	nM	7.89	Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i...	29291438

PubMed	DOI	Target Context	# Activities
29291438	10.1016/j.ejmech.2017.12.063	Sodium-dependent serotonin transporter	2
29291438	10.1016/j.ejmech.2017.12.063	5-hydroxytryptamine receptor 1A	2
29291438	10.1016/j.ejmech.2017.12.063	5-hydroxytryptamine receptor 7	2

Data from ChEMBL 36 via Core Engine