Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3691834

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(-c2ccn[nH]2)c1C(=O)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691834
Phase Preclinical
Structure Type MOL
InChI Key CTMWEIJXXSCTJH-UHFFFAOYSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
4.18
ALogP
5
HBA
1
HBD
80.3
PSA (Ų)
0.62
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 C23H21F3N4O3
MW 458.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.23

Activity Summary

Ki 18 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.77 7.77 17.0 4
Unchecked
CHEMBL612545
 Ki 7.77 7.77 17.0 2
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 7.14 6.9667 72.0 6
Orexin receptor type 2
CHEMBL4792
 Ki 6.98 6.974 104.0 5
Orexin receptor type 2
CHEMBL1275216
 Ki 6.97 6.97 108.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 17.0 nM 7.77 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 17.0 nM 7.77 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 17.0 nM 7.77 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 17.0 nM 7.77 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 17.0 nM 7.77 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 72.0 nM 7.14 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 72.0 nM 7.14 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin receptor type 2 Ki = 104.0 nM 6.98 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 104.0 nM 6.98 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 108.0 nM 6.97 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 108.0 nM 6.97 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 108.0 nM 6.97 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 108.0 nM 6.97 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -
Orexin/Hypocretin receptor type 1 Ki = 132.0 nM 6.88 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 132.0 nM 6.88 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 132.0 nM 6.88 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 132.0 nM 6.88 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -

Data from ChEMBL 36 via Core Engine