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Compound Detail

CHEMBL3667594

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C=Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cc(C)cc(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667594
Phase Preclinical
Structure Type MOL
InChI Key DOLMIJLEGGZESM-FQEVSTJZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
3.74
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N2O3S
MW 384.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 IC50 7.04 7.04 92.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 6.72 6.72 189.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 IC50 = 92.0 nM 7.04 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -
Orexin/Hypocretin receptor type 1 IC50 = 189.0 nM 6.72 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -

Data from ChEMBL 36 via Core Engine