Compound Detail

CHEMBL370110

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CN1CCc2c(sc3ncn(CCN4CCN(c5cncc6ccccc56)CC4)c(=O)c23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL370110
Phase	Preclinical
Structure Type	MOL
InChI Key	HIBUHKNMTZCDMF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.6

MW (Da)

2.82

ALogP

HBA

HBD

57.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.93

IC50 2 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	8.93	8.93	1.2	1
D(2) dopamine receptor CHEMBL217	Ki	8.92	8.92	1.2	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.6	8.6	2.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.33	8.33	4.7	1
Adrenergic receptor alpha-1 CHEMBL2094251	Ki	7.86	7.86	13.7	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.79	7.79	16.3	1
5-hydroxytryptamine receptor 1B CHEMBL3459	Ki	7.48	7.48	33.1	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	7.46	7.46	35.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.75	6.75	180.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.5	6.5	316.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.28	6.28	520.0	1

Parameter	Value	Units	Species
F	11.0	%	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	1.18	nM	8.93	Inhibitory activity against dopamine D3 receptor	16219465
D(2) dopamine receptor	Ki	=	1.2	nM	8.92	Inhibitory activity against dopamine D2(long) receptor	16219465
5-hydroxytryptamine receptor 1B	Ki	=	2.5	nM	8.6	Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G...	16219465
5-hydroxytryptamine receptor 1A	Ki	=	4.7	nM	8.33	Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor	16219465
Adrenergic receptor alpha-1	Ki	=	13.7	nM	7.86	Inhibitory activity against Adrenergic alpha-1 receptor	16219465
5-hydroxytryptamine receptor 1A	Ki	=	16.3	nM	7.79	Binding affinity for rat 5HT1A receptor	16219465
5-hydroxytryptamine receptor 1B	Ki	=	33.1	nM	7.48	Binding affinity for rat 5HT1B receptor	16219465
5-hydroxytryptamine receptor 1B	IC50	=	35.0	nM	7.46	Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G...	16219465
5-hydroxytryptamine receptor 2A	Ki	=	180.0	nM	6.75	Inhibitory activity against 5HT2A receptor	16219465
5-hydroxytryptamine receptor 1A	IC50	=	316.0	nM	6.5	Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor	16219465
5-hydroxytryptamine receptor 7	Ki	=	520.0	nM	6.28	Inhibitory activity against 5HT7 receptor	16219465

PubMed	DOI	Target Context	# Activities
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 1A	5
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 1B	5
16219465	10.1016/j.bmcl.2005.04.077	Rattus norvegicus	2
16219465	10.1016/j.bmcl.2005.04.077	Unchecked	2
16219465	10.1016/j.bmcl.2005.04.077	Adrenergic receptor alpha-1	1
16219465	10.1016/j.bmcl.2005.04.077	Mus musculus	1
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 2A	1
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 2C	1
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 5A	1
16219465	10.1016/j.bmcl.2005.04.077	5-hydroxytryptamine receptor 7	1
16219465	10.1016/j.bmcl.2005.04.077	D(3) dopamine receptor	1
16219465	10.1016/j.bmcl.2005.04.077	D(2) dopamine receptor	1
16219465	10.1016/j.bmcl.2005.04.077	Sodium-dependent serotonin transporter	1
16219465	10.1016/j.bmcl.2005.04.077	Sodium-dependent dopamine transporter	1
16219465	10.1016/j.bmcl.2005.04.077	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine