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Compound Detail

CHEMBL3691816

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COc1ccc(C(=O)N2CC3CC(Oc4ccc(C(F)(F)F)cn4)C2C3)c(-n2nccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3691816
Phase Preclinical
Structure Type MOL
InChI Key JAACBBVXXQKQLD-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
3.37
ALogP
7
HBA
0
HBD
82.4
PSA (Ų)
0.58
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 C22H20F3N5O3
MW 459.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

Ki 12 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 7.28 7.28 52.0 6
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 6.96 6.96 109.0 4
Unchecked
CHEMBL612545
 Ki 6.96 6.96 109.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 52.0 nM 7.28 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -
Orexin/Hypocretin receptor type 1 Ki = 109.0 nM 6.96 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 109.0 nM 6.96 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Unchecked Ki = 109.0 nM 6.96 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 109.0 nM 6.96 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 109.0 nM 6.96 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 109.0 nM 6.96 Radioligand Binding Assay: Rat and Human Orexin 1 Receptor:Human Embryonic Kidne... -

Data from ChEMBL 36 via Core Engine