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Compound Detail

CHEMBL3691807

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Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(Oc4cnc(C(F)(F)F)cn4)C2C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691807
Phase Preclinical
Structure Type MOL
InChI Key CKWUPZSHHCLQII-UHFFFAOYSA-N
5
Targets
24
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
2.46
ALogP
8
HBA
0
HBD
98.9
PSA (Ų)
0.61
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 C20H18F3N7O2
MW 445.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

Ki 24 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.06 6.588 88.0 5
Unchecked
CHEMBL612545
 Ki 7.06 6.6667 88.0 3
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 6.7 6.69 200.0 8
Orexin receptor type 2
CHEMBL4792
 Ki 5.26 5.0743 5500.0 7
Orexin receptor type 2
CHEMBL1275216
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 88.0 nM 7.06 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 88.0 nM 7.06 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 200.0 nM 6.7 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 220.0 nM 6.66 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 220.0 nM 6.66 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Unchecked Ki = 342.0 nM 6.47 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 342.0 nM 6.47 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 342.0 nM 6.47 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 342.0 nM 6.47 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Unchecked Ki = 342.0 nM 6.47 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 342.0 nM 6.47 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin receptor type 2 Ki = 5500.0 nM 5.26 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 5500.0 nM 5.26 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 10000.0 nM 5.0 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 10000.0 nM 5.0 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -

Data from ChEMBL 36 via Core Engine