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Compound Detail

CHEMBL3667603

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Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667603
Phase Preclinical
Structure Type MOL
InChI Key NRNASKVCTCNAFJ-IBGZPJMESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.71
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.87
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 C21H26N2O3S
MW 386.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.89

Activity Summary

IC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 IC50 6.97 6.97 108.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 6.68 6.68 211.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 IC50 = 108.0 nM 6.97 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -
Orexin/Hypocretin receptor type 1 IC50 = 211.0 nM 6.68 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -

Data from ChEMBL 36 via Core Engine