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Compound Detail

CHEMBL5084444

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CCS(=O)(=O)NC1CCCN(C(C)=O)C1COC1CCC(C(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084444
Phase Preclinical
Structure Type MOL
InChI Key BXCHBUYDFXKLTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.6
MW (Da)
2.54
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H36N2O4S
MW 388.57
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness -0.38

Activity Summary

EC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 EC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 EC50 = 570.0 nM 6.24 Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux a... 35295087

Literature References

PubMed DOI Target Context # Activities
35295087 10.1021/acsmedchemlett.1c00626 Orexin receptor type 2 2
35295087 10.1021/acsmedchemlett.1c00626 Orexin/Hypocretin receptor type 1 1

Data from ChEMBL 36 via Core Engine