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Compound Detail

CHEMBL6005299

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Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Nc2cnc(C(F)(F)F)cn2)C3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6005299
Phase Preclinical
Structure Type MOL
InChI Key SVHKTRKRXMFRIK-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
2.88
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21F3N8O
MW 458.45
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

Ki 12 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.3 8.075 5.0 2
Unchecked
CHEMBL612545
 Ki 8.3 8.075 5.0 2
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 Ki 8.1 7.995 8.0 4
Orexin receptor type 2
CHEMBL4792
 Ki 6.54 6.525 289.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.0 nM 8.3 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 5.0 nM 8.3 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin/Hypocretin receptor type 1 Ki = 8.0 nM 8.1 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 8.0 nM 8.1 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Orexin/Hypocretin receptor type 1 Ki = 13.0 nM 7.89 Radioligand Binding Assay: Human Embryonic Kidney 293 cells (HEK293) stably expr... -
Orexin/Hypocretin receptor type 1 Ki = 13.0 nM 7.89 Rat and Human Orexin 1 Receptor Radioligand Binding Studies: Human Embryonic Kid... -
Unchecked Ki = 14.0 nM 7.85 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin/Hypocretin receptor type 1 Ki = 14.0 nM 7.85 Human Orexin 1 Receptor Ca2+ Mobilization Assay: CHO cells stably transfected wi... -
Orexin receptor type 2 Ki = 289.0 nM 6.54 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 289.0 nM 6.54 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -
Orexin receptor type 2 Ki = 312.0 nM 6.51 Radioligand Binding Assay: HEK293 stably expressing human orexin 2 receptor (Gen... -
Orexin receptor type 2 Ki = 312.0 nM 6.51 Human Orexin 2 Receptor Ca2+ Mobilization Assay: PFSK-1 cells endogenously expre... -

Data from ChEMBL 36 via Core Engine