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Compound Detail

CHEMBL2385132

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CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385132
Phase Preclinical
Structure Type MOL
InChI Key KJPHTXTWFHVJIG-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
3.04
ALogP
6
HBA
0
HBD
92.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O4S
MW 454.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.18

Activity Summary

Ki 7 meas. best 8.96
IC50 2 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 Ki 8.96 7.9733 1.1 3
Orexin receptor type 2
CHEMBL4792
 IC50 8.7 8.4 2.0 2
Unchecked
CHEMBL612545
 Ki 8.17 8.17 6.8 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 6.05 5.8 900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 Ki = 1.1 nM 8.96 Antagonist activity at OX2 receptor (unknown origin) 23601709
Orexin receptor type 2 Ki = 1.1 nM 8.96 Binding affinity to orexin receptor 2 (unknown origin) 23891187
Orexin receptor type 2 IC50 = 2.0 nM 8.7 Antagonist activity at OX2 receptor (unknown origin) 23601709
Unchecked Ki = 6.761 nM 8.17 Displacement of [3H]-EMPA from human orexin 2 receptor expressed in CHO cells in... 32977721
Orexin receptor type 2 IC50 = 8.0 nM 8.1 Antagonist activity at human OX2R expressed in CHO/dhfr- cells assessed as inhib... 38283232
Orexin/Hypocretin receptor type 1 Ki = 900.0 nM 6.05 Binding affinity to orexin receptor 1 (unknown origin) 23891187
Orexin/Hypocretin receptor type 1 Ki = 1000.0 nM 6.0 Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... 31860301
Orexin receptor type 2 Ki = 1000.0 nM 6.0 Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... 31860301
Orexin/Hypocretin receptor type 1 Ki = 4466.84 nM 5.35 Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells... 32977721

Literature References

PubMed DOI Target Context # Activities
23601709 10.1016/j.bmcl.2013.03.079 Orexin receptor type 2 3
23601709 10.1016/j.bmcl.2013.03.079 Orexin/Hypocretin receptor type 1 1
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
31860301 10.1021/acs.jmedchem.9b01787 Orexin/Hypocretin receptor type 1 1
31860301 10.1021/acs.jmedchem.9b01787 Orexin receptor type 2 1
32977721 10.1021/acs.jmedchem.0c00964 Orexin/Hypocretin receptor type 1 1
32977721 10.1021/acs.jmedchem.0c00964 Unchecked 1
38283232 10.1039/d3md00573a Orexin receptor type 2 1
38283232 10.1039/d3md00573a Orexin/Hypocretin receptor type 1 1

Data from ChEMBL 36 via Core Engine