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Compound Detail

CHEMBL3691821

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O=C(c1c(F)cccc1-n1nccn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691821
Phase Preclinical
Structure Type MOL
InChI Key SGBSAQGVDFRKJX-UHFFFAOYSA-N
5
Targets
36
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
3.50
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.57
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 C21H17F4N5O2
MW 447.39
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

Ki 36 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.0 7.8 10.0 12
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.92 7.78 12.0 8
Unchecked
CHEMBL612545
 Ki 7.92 7.78 12.0 4
Orexin receptor type 2
CHEMBL1275216
 Ki 6.19 5.97 650.0 2
Orexin receptor type 2
CHEMBL4792
 Ki 6.19 5.97 650.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 10.0 nM 8.0 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 12.0 nM 7.92 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 12.0 nM 7.92 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 12.0 nM 7.92 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 23.0 nM 7.64 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 23.0 nM 7.64 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 23.0 nM 7.64 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 23.0 nM 7.64 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 23.0 nM 7.64 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 23.0 nM 7.64 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 25.0 nM 7.6 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 25.0 nM 7.6 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -

Data from ChEMBL 36 via Core Engine