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Compound Detail

CHEMBL3932722

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C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-n1nccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3932722
Phase Preclinical
Structure Type MOL
InChI Key UNZFNWZMBMDMAR-UGSOOPFHSA-N
2
Targets
7
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
2.62
ALogP
8
HBA
2
HBD
110.5
PSA (Ų)
0.64
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 C19H19F3N8O
MW 432.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

IC50 4 meas. best 7.92
Ki 3 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 7.92 7.89 12.0 4
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.74 7.74 18.2 2
Orexin receptor type 2
CHEMBL4792
 Ki 4.66 4.66 21877.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.0 mL.min-1.g-1 Homo sapiens
CL 4.0 mL.min-1.g-1 Rattus norvegicus
CL 5.0 mL.min-1.g-1 Mus musculus
T1/2 0.08833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 IC50 = 12.0 nM 7.92 Fluorescent Imaging Plate Reader (FLIPR) Assay: Orexin antagonist activity was d... -
Orexin/Hypocretin receptor type 1 IC50 = 12.0 nM 7.92 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 12.0 nM 7.92 FLIPR Assay: Orexin antagonist activity was determined by measuring changes in i... -
Orexin/Hypocretin receptor type 1 IC50 = 16.0 nM 7.8 Antagonist activity at human Ox1R overexpressed in rat Chem-1 cells assessed as ... 38295907
Orexin/Hypocretin receptor type 1 Ki = 18.2 nM 7.74 Displacement of 3H-SB-674042 from human Ox1R expressed in CHO cell membranes by ... 38295907
Orexin/Hypocretin receptor type 1 Ki = 18.2 nM 7.74 Displacement of 3H-SB-674042 from human Ox1R expressed in CHO cell membranes by ... 38295907
Orexin receptor type 2 Ki = 21877.62 nM 4.66 Binding affinity to Ox2R (unknown origin) 38295907

Literature References

PubMed DOI Target Context # Activities
38295907 10.1016/j.bmcl.2024.129629 Orexin/Hypocretin receptor type 1 6
38295907 10.1016/j.bmcl.2024.129629 ADMET 5
38295907 10.1016/j.bmcl.2024.129629 Orexin receptor type 2 2

Data from ChEMBL 36 via Core Engine