Compound Detail

CHEMBL4454176

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COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454176
Phase	Preclinical
Structure Type	MOL
InChI Key	RLCMAMKDJBORHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

516.6

MW (Da)

5.30

ALogP

HBA

HBD

81.4

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.49	8.49	3.2	1
D(2) dopamine receptor CHEMBL217	Ki	7.7	7.7	20.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	7.15	7.15	71.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.7	6.7	201.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.68	6.68	209.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.34	6.34	458.0	1

Parameter	Value	Units	Species
T1/2	0.165	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	3.2	nM	8.49	Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cel...	31586817
D(2) dopamine receptor	Ki	=	20.0	nM	7.7	Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell...	31586817
5-hydroxytryptamine receptor 6	Ki	=	71.0	nM	7.15	Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells inc...	31586817
Sodium-dependent serotonin transporter	Ki	=	201.0	nM	6.7	Displacement of [3H]-imipramine from human serotonin transporter expressed in HE...	31586817
5-hydroxytryptamine receptor 2A	Ki	=	209.0	nM	6.68	Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cort...	31586817
5-hydroxytryptamine receptor 7	Ki	=	458.0	nM	6.34	Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells inc...	31586817

PubMed	DOI	Target Context	# Activities
31586817	10.1016/j.ejmech.2019.111736	Mus musculus	14
31586817	10.1016/j.ejmech.2019.111736	ADMET	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 7	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 6	1
31586817	10.1016/j.ejmech.2019.111736	D(2) dopamine receptor	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 2A	1
31586817	10.1016/j.ejmech.2019.111736	Sodium-dependent serotonin transporter	1
31586817	10.1016/j.ejmech.2019.111736	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine