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Compound Detail

CHEMBL2413367

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COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2[C@@H](C(=O)NC(C)C)c2ccccc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2413367
Phase Preclinical
Structure Type MOL
InChI Key HXHOBPVRRPCTLG-SETSBSEESA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
5.13
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.40
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N2O5
MW 518.65
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.13

Activity Summary

IC50 6 meas. best 8.22
Ki 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 8.22 8.22 6.0 3
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 8.22 8.22 6.0 1
Orexin receptor type 2
CHEMBL4792
 IC50 6.38 6.38 417.0 3
Orexin receptor type 2
CHEMBL4792
 Ki 6.38 6.38 417.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 6.0 nM 8.22 Binding affinity to orexin receptor 1 (unknown origin) 23891187
Orexin/Hypocretin receptor type 1 IC50 = 6.0 nM 8.22 Antagonist activity at OX1 receptor (unknown origin) 23941044
Orexin/Hypocretin receptor type 1 IC50 = 6.0 nM 8.22 Antagonist activity at orexin-1 receptor (unknown origin) 26045032
Unchecked Ki = 6.0 nM 8.22 Displacement of (2S)-N-(2-phenylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-... 27818110
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Binding affinity to human OXIR 33062185
Orexin receptor type 2 IC50 = 417.0 nM 6.38 Binding affinity to orexin receptor 2 (unknown origin) 23891187
Orexin receptor type 2 IC50 = 417.0 nM 6.38 Antagonist activity at OX2 receptor (unknown origin) 23941044
Orexin receptor type 2 IC50 = 417.0 nM 6.38 Antagonist activity at orexin-2 receptor (unknown origin) 26045032
Orexin receptor type 2 Ki = 417.0 nM 6.38 Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidaz... 27818110
Orexin receptor type 2 Ki = 417.0 nM 6.38 Binding affinity to human OX2R 33062185

Literature References

PubMed DOI Target Context # Activities
27818110 10.1016/j.bmcl.2016.10.019 Unchecked 2
23891187 10.1016/j.bmcl.2013.06.057 Orexin receptor type 2 1
23891187 10.1016/j.bmcl.2013.06.057 Orexin/Hypocretin receptor type 1 1
23941044 10.1021/jm400720h Orexin receptor type 2 1
23941044 10.1021/jm400720h Orexin/Hypocretin receptor type 1 1
26045032 10.1016/j.bmcl.2015.05.012 Orexin/Hypocretin receptor type 1 1
26045032 10.1016/j.bmcl.2015.05.012 Orexin receptor type 2 1
27818110 10.1016/j.bmcl.2016.10.019 Orexin receptor type 2 1
33062185 10.1021/acsmedchemlett.0c00085 Orexin/Hypocretin receptor type 1 1
33062185 10.1021/acsmedchemlett.0c00085 Orexin receptor type 2 1

Data from ChEMBL 36 via Core Engine