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Compound Detail

CHEMBL3691847

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Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Nc4ccc(C(F)(F)F)cn4)C2C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691847
Phase Preclinical
Structure Type MOL
InChI Key DUSWDGIUZGEZMC-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
3.10
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.67
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 C21H20F3N7O
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.45

Activity Summary

Ki 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.3 8.28 5.0 4
Unchecked
CHEMBL612545
 Ki 8.3 8.26 5.0 2
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.22 8.22 6.0 2
Orexin receptor type 2
CHEMBL4792
 Ki 6.9 6.8867 126.0 3
Orexin receptor type 2
CHEMBL1275216
 Ki 6.88 6.88 132.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 5.0 nM 8.3 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 6.0 nM 8.22 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin receptor type 2 Ki = 126.0 nM 6.9 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 132.0 nM 6.88 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 132.0 nM 6.88 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 132.0 nM 6.88 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -

Data from ChEMBL 36 via Core Engine