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Compound Detail

CHEMBL3981448

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O=C(NC1CCCC1Cc1cc(C(F)(F)F)ccn1)c1ccccc1-n1nccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3981448
Phase Preclinical
Structure Type MOL
InChI Key MDUDGDCORVMJGD-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
3.82
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.69
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 C21H20F3N5O
MW 415.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 12 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 6.18 6.14 665.0 6
Orexin receptor type 2
CHEMBL4792
 IC50 5.42 5.315 3800.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 665.0 nM 6.18 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin/Hypocretin receptor type 1 IC50 = 665.0 nM 6.18 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 665.0 nM 6.18 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 792.0 nM 6.1 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin/Hypocretin receptor type 1 IC50 = 792.0 nM 6.1 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 792.0 nM 6.1 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 3800.0 nM 5.42 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin receptor type 2 IC50 = 3800.0 nM 5.42 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 3800.0 nM 5.42 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 6160.0 nM 5.21 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin receptor type 2 IC50 = 6160.0 nM 5.21 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin receptor type 2 IC50 = 6160.0 nM 5.21 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -

Data from ChEMBL 36 via Core Engine