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Compound Detail

CHEMBL3691851

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O=C(c1cc(F)ccc1-c1ncccn1)N1CC2CC(Nc3ccc(C(F)(F)F)cn3)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691851
Phase Preclinical
Structure Type MOL
InChI Key CKIBODIXGNACEX-UHFFFAOYSA-N
5
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
71.0
PSA (Ų)
0.59
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 C23H19F4N5O
MW 457.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.50

Activity Summary

Ki 18 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.7 8.655 2.0 4
Unchecked
CHEMBL612545
 Ki 8.7 8.61 2.0 2
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.4 8.3667 4.0 6
Orexin receptor type 2
CHEMBL1275216
 Ki 6.74 6.74 181.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.74 6.728 181.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.0 nM 8.7 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 2.0 nM 8.7 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 2.0 nM 8.7 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 2.0 nM 8.7 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 3.0 nM 8.52 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 3.0 nM 8.52 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 4.0 nM 8.4 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin receptor type 2 Ki = 181.0 nM 6.74 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 181.0 nM 6.74 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 181.0 nM 6.74 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 181.0 nM 6.74 Receptor Radioligand Binding Assay: Human Orexin 2 Receptor:HEK293 stably expres... -
Orexin receptor type 2 Ki = 193.0 nM 6.71 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 193.0 nM 6.71 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -

Data from ChEMBL 36 via Core Engine