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Compound Detail

CHEMBL3667550

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O=C(Nc1cccc(OC(F)(F)F)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3667550
Phase Preclinical
Structure Type MOL
InChI Key UQKUYLQAURTPEX-LBPRGKRZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

499.3
MW (Da)
4.20
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.67
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 C16H14BrF3N2O4S2
MW 499.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.41

Activity Summary

IC50 2 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 IC50 6.98 6.98 104.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 6.83 6.83 149.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 IC50 = 104.0 nM 6.98 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -
Orexin/Hypocretin receptor type 1 IC50 = 149.0 nM 6.83 In Vitro Assay: Chinese hamster ovary (CHO) cells expressing the human orexin-1 ... -

Data from ChEMBL 36 via Core Engine