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Compound Detail

CHEMBL595449

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CN(C)Cc1nc(-c2ccc(C(C)(C)C)cc2)n(-c2cccc(O)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL595449
Phase Preclinical
Structure Type MOL
InChI Key ILPANLYEJQKXKY-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.00
ALogP
5
HBA
1
HBD
54.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O
MW 350.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

IC50 4 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 IC50 8.24 8.24 5.8 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 5.77 5.77 1713.0 1
Kappa-type opioid receptor
CHEMBL3614
 IC50 5.41 5.41 3851.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 IC50 5.11 5.11 7745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 5.8 nM 8.24 Displacement of [3H]DPDPE from mouse delta opioid receptor expressed in HEK293 c... 19646882
5-hydroxytryptamine receptor 7 IC50 = 1713.0 nM 5.77 Inhibition of 5HT7 receptor 19646882
Kappa-type opioid receptor IC50 = 3851.0 nM 5.41 Displacement of [3H]U69593 from rat kappa opioid receptor expressed in HEK293 ce... 19646882
5-hydroxytryptamine receptor 2B IC50 = 7745.0 nM 5.11 Inhibition of 5HT2B receptor 19646882

Literature References

PubMed DOI Target Context # Activities
19646882 10.1016/j.bmc.2009.07.007 Delta-type opioid receptor 6
19646882 10.1016/j.bmc.2009.07.007 Unchecked 2
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 2C 1
19646882 10.1016/j.bmc.2009.07.007 Sodium-dependent serotonin transporter 1
19646882 10.1016/j.bmc.2009.07.007 Alpha-2C adrenergic receptor 1
19646882 10.1016/j.bmc.2009.07.007 Alpha-2B adrenergic receptor 1
19646882 10.1016/j.bmc.2009.07.007 Alpha-2A adrenergic receptor 1
19646882 10.1016/j.bmc.2009.07.007 Alpha-1B adrenergic receptor 1
19646882 10.1016/j.bmc.2009.07.007 Alpha-1A adrenergic receptor 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 7 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 6 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 5A 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 3A 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 1E 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 2B 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 2A 1
19646882 10.1016/j.bmc.2009.07.007 Kappa-type opioid receptor 1
19646882 10.1016/j.bmc.2009.07.007 Mu-type opioid receptor 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 1A 1
19646882 10.1016/j.bmc.2009.07.007 5-hydroxytryptamine receptor 1B 1

Data from ChEMBL 36 via Core Engine