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

CHEMBL3691839

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
O=C(c1cccc(F)c1Br)N1CC2CC(Oc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691839
Phase Preclinical
Structure Type MOL
InChI Key QSCWUOPMXMROKO-UHFFFAOYSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.2
MW (Da)
4.68
ALogP
3
HBA
0
HBD
42.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrF4N2O2
MW 459.24
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

Ki 18 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.26 7.26 55.0 4
Unchecked
CHEMBL612545
 Ki 7.26 7.26 55.0 2
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 7.22 7.22 60.0 6
Orexin receptor type 2
CHEMBL1275216
 Ki 5.82 5.82 1500.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 5.82 5.82 1500.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 55.0 nM 7.26 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 55.0 nM 7.26 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 55.0 nM 7.26 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 55.0 nM 7.26 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 55.0 nM 7.26 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 55.0 nM 7.26 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 60.0 nM 7.22 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 1500.0 nM 5.82 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -

Data from ChEMBL 36 via Core Engine