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Compound Detail

CHEMBL5951526

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Cc1cnc(C(=O)N2CC3CC(Oc4ccc(C(F)F)cn4)C2C3)c(-c2ncccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5951526
Phase Preclinical
Structure Type MOL
InChI Key OTCZEUJANHTZCA-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
3.86
ALogP
6
HBA
0
HBD
81.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F2N5O2
MW 437.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.04

Activity Summary

Ki 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 7.85 7.6433 14.0 3
Unchecked
CHEMBL612545
 Ki 7.62 7.515 24.0 2
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.41 7.41 39.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.68 5.7533 207.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 14.0 nM 7.85 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Unchecked Ki = 24.0 nM 7.62 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 29.0 nM 7.54 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 29.0 nM 7.54 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Unchecked Ki = 39.0 nM 7.41 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 39.0 nM 7.41 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin receptor type 2 Ki = 207.0 nM 6.68 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 5100.0 nM 5.29 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 5100.0 nM 5.29 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -

Data from ChEMBL 36 via Core Engine