Compound Detail

CHEMBL4579120

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CC(C)CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3ccc4ccccc4c3)CC[C@H]1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4579120
Phase	Preclinical
Structure Type	MOL
InChI Key	IUTIFFCHHGVIJE-DQROVBKRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

634.9

MW (Da)

6.18

ALogP

HBA

HBD

80.1

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C37H54N4O5
MW	634.86
Aromatic Rings	3
Heavy Atoms	46
NP-Likeness	-0.05

Activity Summary

IC50 6 meas. best 6.92

Ki 6 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.0	7.0	100.0	1
Unchecked CHEMBL612545	IC50	6.92	6.92	120.0	1
Substance-K receptor CHEMBL2327	Ki	6.85	6.85	140.0	1
Substance-K receptor CHEMBL2327	IC50	6.58	6.58	260.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.51	6.51	310.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	IC50	6.31	6.31	490.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.06	6.06	870.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.01	6.01	970.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	IC50	5.8	5.8	1600.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	IC50	5.75	5.75	1800.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.47	5.47	3400.0	1
Sodium-dependent serotonin transporter CHEMBL228	IC50	5.13	5.13	7400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	100.0	nM	7.0	Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft...	31112891
Unchecked	IC50	=	120.0	nM	6.92	Displacement of [3H] batrachotoxinin from rat sodium channel site 2 measured aft...	31112891
Substance-K receptor	Ki	=	140.0	nM	6.85	Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 ...	31112891
Substance-K receptor	IC50	=	260.0	nM	6.58	Displacement of [125I]NKA from human recombinant NK2 receptor measured after 60 ...	31112891
5-hydroxytryptamine receptor 1A	Ki	=	310.0	nM	6.51	Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured afte...	31112891
5-hydroxytryptamine receptor 1A	IC50	=	490.0	nM	6.31	Displacement of [3H]OH-DPAT from human recombinant 5-HT1A receptor measured afte...	31112891
5-hydroxytryptamine receptor 2B	Ki	=	870.0	nM	6.06	Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured...	31112891
5-hydroxytryptamine receptor 2A	Ki	=	970.0	nM	6.01	Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured ...	31112891
5-hydroxytryptamine receptor 2B	IC50	=	1600.0	nM	5.8	Antagonist activity at human recombinant 5-HT2B receptor in CHOK1 cells measured...	31112891
5-hydroxytryptamine receptor 2A	IC50	=	1800.0	nM	5.75	Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor measured ...	31112891
Sodium-dependent serotonin transporter	Ki	=	3400.0	nM	5.47	Displacement of [3H] imipramine from human recombinant 5-HT transporter measured...	31112891
Sodium-dependent serotonin transporter	IC50	=	7400.0	nM	5.13	Displacement of [3H] imipramine from human recombinant 5-HT transporter measured...	31112891

Literature References

PubMed	DOI	Target Context	# Activities
31112891	10.1016/j.ejmech.2019.04.064	Unchecked	6
31112891	10.1016/j.ejmech.2019.04.064	Substance-K receptor	3
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 1A	3
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 2A	3
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 2B	3
31112891	10.1016/j.ejmech.2019.04.064	Sodium-dependent serotonin transporter	3
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 2C	2
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 6	1
31112891	10.1016/j.ejmech.2019.04.064	Nociceptin receptor	1
31112891	10.1016/j.ejmech.2019.04.064	Prostaglandin E2 receptor EP4 subtype	1
31112891	10.1016/j.ejmech.2019.04.064	Beta-2 adrenergic receptor	1
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 3A	1
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 5A	1
31112891	10.1016/j.ejmech.2019.04.064	5-hydroxytryptamine receptor 7	1
31112891	10.1016/j.ejmech.2019.04.064	Somatostatin receptor type 1	1
31112891	10.1016/j.ejmech.2019.04.064	Vasoactive intestinal polypeptide receptor 1	1
31112891	10.1016/j.ejmech.2019.04.064	Vasopressin V1a receptor	1
31112891	10.1016/j.ejmech.2019.04.064	Voltage-dependent L-type calcium channel subunit alpha-1C	1
31112891	10.1016/j.ejmech.2019.04.064	Small conductance calcium-activated potassium channel	1
31112891	10.1016/j.ejmech.2019.04.064	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine