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Compound Detail

CHEMBL3691830

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O=C(c1cccc(F)c1-n1ccnn1)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691830
Phase Preclinical
Structure Type MOL
InChI Key RNUWTSJVSRFNSZ-UHFFFAOYSA-N
5
Targets
18
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 -1.57

Activity Summary

Ki 18 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 7.13 7.13 74.0 6
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.07 7.07 86.0 4
Unchecked
CHEMBL612545
 Ki 7.07 7.07 86.0 2
Orexin receptor type 2
CHEMBL1275216
 Ki 5.46 5.46 3500.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 5.46 5.46 3500.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 74.0 nM 7.13 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 86.0 nM 7.07 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 86.0 nM 7.07 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 86.0 nM 7.07 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 86.0 nM 7.07 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 86.0 nM 7.07 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 86.0 nM 7.07 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 3500.0 nM 5.46 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -

Data from ChEMBL 36 via Core Engine