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Compound Detail

CHEMBL3959140

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O=C(NC1CC(F)(F)CC1Nc1ccc(C(F)(F)F)cn1)c1ccccc1-n1nccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959140
Phase Preclinical
Structure Type MOL
InChI Key KDDGILRGTBBNDE-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
3.69
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.58
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 C20H17F5N6O
MW 452.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

IC50 9 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 7.48 6.84 33.0 6
Orexin receptor type 2
CHEMBL4792
 IC50 5.06 5.06 8753.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 33.0 nM 7.48 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin/Hypocretin receptor type 1 IC50 = 33.0 nM 7.48 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 33.0 nM 7.48 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 633.0 nM 6.2 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin/Hypocretin receptor type 1 IC50 = 633.0 nM 6.2 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 633.0 nM 6.2 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 8753.0 nM 5.06 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin receptor type 2 IC50 = 8753.0 nM 5.06 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 8753.0 nM 5.06 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -

Data from ChEMBL 36 via Core Engine