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Compound Detail

CHEMBL3691852

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O=C(c1ccccc1-n1nccn1)N1CC2CC(Nc3cnc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691852
Phase Preclinical
Structure Type MOL
InChI Key FFRFKFZPBDAESX-UHFFFAOYSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

429.4
MW (Da)
2.79
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.69
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 C20H18F3N7O
MW 429.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

Ki 18 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.22 8.22 6.0 6
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.15 8.075 7.0 4
Unchecked
CHEMBL612545
 Ki 8.15 8.1 7.0 2
Orexin receptor type 2
CHEMBL4792
 Ki 6.72 6.69 192.0 5
Orexin receptor type 2
CHEMBL1275216
 Ki 6.67 6.67 213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 6.0 nM 8.22 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 = 7.0 nM 8.15 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 7.0 nM 8.15 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 9.0 nM 8.05 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 9.0 nM 8.05 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 9.0 nM 8.05 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 9.0 nM 8.05 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin receptor type 2 Ki = 192.0 nM 6.72 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 192.0 nM 6.72 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 213.0 nM 6.67 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 213.0 nM 6.67 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 213.0 nM 6.67 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 213.0 nM 6.67 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -

Data from ChEMBL 36 via Core Engine