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Compound Detail

CHEMBL3691832

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CCOc1ccc(C)nc1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691832
Phase Preclinical
Structure Type MOL
InChI Key HBQVLSLDECXOPX-UHFFFAOYSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
3.88
ALogP
5
HBA
0
HBD
64.5
PSA (Ų)
0.73
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 C21H22F3N3O3
MW 421.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.30

Activity Summary

Ki 18 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 6.77 6.77 170.0 6
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 6.58 6.58 265.0 4
Unchecked
CHEMBL612545
 Ki 6.58 6.58 265.0 2
Orexin receptor type 2
CHEMBL1275216
 Ki 5.75 5.75 1800.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 5.75 5.75 1800.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 170.0 nM 6.77 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 265.0 nM 6.58 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 265.0 nM 6.58 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 265.0 nM 6.58 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 265.0 nM 6.58 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 265.0 nM 6.58 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 265.0 nM 6.58 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 1800.0 nM 5.75 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -

Data from ChEMBL 36 via Core Engine