Compound Detail

CHEMBL198463

Enter ChEMBL ID:

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

CN1CCc2c(sc3ncn(CCN4CCN(c5ccnc6ccccc56)CC4)c(=O)c23)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL198463
Phase	Preclinical
Structure Type	MOL
InChI Key	IXHFUNSVBJAYHP-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 10 meas. best 8.92

IC50 2 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	8.92	8.92	1.2	1
D(3) dopamine receptor CHEMBL234	Ki	8.89	8.89	1.3	1
D(2) dopamine receptor CHEMBL217	Ki	8.84	8.84	1.5	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	8.35	8.35	4.5	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.26	8.26	5.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.19	8.19	6.5	1
5-hydroxytryptamine receptor 1B CHEMBL1898	Ki	8.01	8.01	9.7	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.64	7.64	23.0	1
5-hydroxytryptamine receptor 1B CHEMBL1898	IC50	7.07	7.07	85.0	1
Adrenergic receptor alpha-1 CHEMBL2094251	Ki	6.93	6.93	118.1	1
5-hydroxytryptamine receptor 1B CHEMBL3459	Ki	6.93	6.93	116.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	5.88	5.88	1304.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	1.2	nM	8.92	Inhibitory activity against 5HT2A receptor	16219465
D(3) dopamine receptor	Ki	=	1.3	nM	8.89	Inhibitory activity against dopamine D3 receptor	16219465
D(2) dopamine receptor	Ki	=	1.46	nM	8.84	Inhibitory activity against dopamine D2(long) receptor	16219465
5-hydroxytryptamine receptor 7	Ki	=	4.48	nM	8.35	Inhibitory activity against 5HT7 receptor	16219465
5-hydroxytryptamine receptor 2C	Ki	=	5.5	nM	8.26	Inhibitory activity against 5HT2C receptor	16219465
5-hydroxytryptamine receptor 1A	Ki	=	6.5	nM	8.19	Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor	16219465
5-hydroxytryptamine receptor 1B	Ki	=	9.7	nM	8.01	Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G...	16219465
5-hydroxytryptamine receptor 1A	Ki	=	23.0	nM	7.64	Binding affinity for rat 5HT1A receptor	16219465
5-hydroxytryptamine receptor 1B	IC50	=	85.0	nM	7.07	Inhibitory activity against human recombinant 5HT1B receptor co-expressed with G...	16219465
Adrenergic receptor alpha-1	Ki	=	118.1	nM	6.93	Inhibitory activity against Adrenergic alpha-1 receptor	16219465
5-hydroxytryptamine receptor 1B	Ki	=	116.8	nM	6.93	Binding affinity for rat 5HT1B receptor	16219465
5-hydroxytryptamine receptor 1A	IC50	=	1304.0	nM	5.88	Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A 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	Adrenergic receptor alpha-1	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