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Compound Detail

CHEMBL3691829

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Cc1cccc(C(=O)N2CC3CC(Oc4ccc(C(F)(F)F)cn4)C2C3)c1-c1ncco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691829
Phase Preclinical
Structure Type MOL
InChI Key IIVBMGSJEAWDEA-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.75
ALogP
5
HBA
0
HBD
68.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N3O3
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.02

Activity Summary

Ki 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.52 8.52 3.0 4
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.4 8.355 4.0 4
Orexin receptor type 2
CHEMBL1275216
 Ki 6.84 6.84 143.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.84 6.8367 143.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 3.0 nM 8.52 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 3.0 nM 8.52 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 3.0 nM 8.52 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 3.0 nM 8.52 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin receptor type 2 Ki = 143.0 nM 6.84 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 143.0 nM 6.84 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 143.0 nM 6.84 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -
Orexin receptor type 2 Ki = 149.0 nM 6.83 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -

Data from ChEMBL 36 via Core Engine