Compound Detail

CHEMBL4562303

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CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2COCc3cn(nn3)C[C@H]3O[C@H](CCN(CCc4ccc5ccccc5c4)CC[C@H]1O2)[C@H](OCCC(C)C)[C@H]1OC(C)(C)O[C@H]13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4562303
Phase	Preclinical
Structure Type	MOL
InChI Key	KBUZNRXQGIRPQQ-QRCVUCAASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

835.1

MW (Da)

6.72

ALogP

HBA

HBD

117.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.34

Ki 5 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.39	6.39	410.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.38	6.38	420.0	1
Unchecked CHEMBL612545	IC50	6.34	6.34	460.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.17	6.17	680.0	1
Substance-K receptor CHEMBL2327	Ki	5.8	5.8	1600.0	1
Substance-K receptor CHEMBL2327	IC50	5.52	5.52	3000.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.33	5.33	4700.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.09	5.09	8200.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.06	5.06	8700.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	410.0	nM	6.39	Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft...	31112891
5-hydroxytryptamine receptor 1A	Ki	=	420.0	nM	6.38	Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured afte...	31112891
Unchecked	IC50	=	460.0	nM	6.34	Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft...	31112891
5-hydroxytryptamine receptor 1A	IC50	=	680.0	nM	6.17	Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured afte...	31112891
Substance-K receptor	Ki	=	1600.0	nM	5.8	Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 ...	31112891
Substance-K receptor	IC50	=	3000.0	nM	5.52	Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 ...	31112891
5-hydroxytryptamine receptor 2A	Ki	=	4700.0	nM	5.33	Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured ...	31112891
5-hydroxytryptamine receptor 2B	Ki	=	8200.0	nM	5.09	Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured...	31112891
5-hydroxytryptamine receptor 2A	IC50	=	8700.0	nM	5.06	Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured ...	31112891
5-hydroxytryptamine receptor 2B	IC50	=	15000.0	nM	4.82	Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured...	31112891

PubMed	DOI	Target Context	# Activities
31112891	10.1016/j.ejmech.2019.04.064	Substance-K receptor	2
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 1A	2
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 2A	2
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 2B	2
31112891	10.1016/j.ejmech.2019.04.064	Unchecked	2
31112891	10.1016/j.ejmech.2019.04.064	Sodium-dependent serotonin transporter	2

Data from ChEMBL 36 via Core Engine