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Compound Detail

CHEMBL3394848

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O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394848
Phase Preclinical
Structure Type MOL
InChI Key VCYRJXZNOOUBSE-FQEVSTJZSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
3.74
ALogP
6
HBA
0
HBD
73.1
PSA (Ų)
0.49
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 C23H19F2N5O2
MW 435.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 7.96
Ki 4 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 Ki 8.89 8.89 1.3 1
Orexin/Hypocretin receptor type 1
CHEMBL1075232
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.05 7.05 89.0 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.28 6.28 521.0 2
Orexin receptor type 2
CHEMBL1275216
 IC50 5.88 5.88 1307.0 1
Orexin receptor type 2
CHEMBL4792
 IC50 5.38 5.38 4184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 1.3 nM 8.89 Antagonist activity at human OX1R by radioligand displacement assay 25577040
Unchecked Ki = 1.3 nM 8.89 Displacement of (2S)-N-(2-phenylphenyl)-1-[2-[1-(tritritiomethyl)benzimidazol-2-... 27818110
Orexin/Hypocretin receptor type 1 IC50 = 11.0 nM 7.96 Antagonist activity at rat OX1 receptor assessed as inhibition of Ala-6,12 orexi... 27818110
Unchecked IC50 = 89.0 nM 7.05 Antagonist activity at human OX1 receptor Ile408-Val mutant expressed on CHO cel... 27818110
Orexin receptor type 2 Ki = 521.0 nM 6.28 Antagonist activity at human OX2R by radioligand displacement assay 25577040
Orexin receptor type 2 Ki = 521.0 nM 6.28 Displacement of (2S)-N-(2-pyrrol-1-ylphenyl)-1-[2-[1-(tritritiomethyl)benzimidaz... 27818110
Orexin receptor type 2 IC50 = 1307.0 nM 5.88 Antagonist activity at rat OX2 receptor assessed as inhibition of Ala-6,12 orexi... 27818110
Orexin receptor type 2 IC50 = 4184.0 nM 5.38 Antagonist activity at human OX2 receptor expressed on CHO cell membrane assesse... 27818110

Literature References

PubMed DOI Target Context # Activities
27818110 10.1016/j.bmcl.2016.10.019 Unchecked 5
27818110 10.1016/j.bmcl.2016.10.019 Orexin receptor type 2 3
27818110 10.1016/j.bmcl.2016.10.019 No relevant target 2
27818110 10.1016/j.bmcl.2016.10.019 Molecular identity unknown 2
25577040 10.1016/j.bmcl.2014.12.056 Orexin/Hypocretin receptor type 1 1
25577040 10.1016/j.bmcl.2014.12.056 Orexin receptor type 2 1
25577040 10.1016/j.bmcl.2014.12.056 Unchecked 1
27818110 10.1016/j.bmcl.2016.10.019 Orexin/Hypocretin receptor type 1 1
27818110 10.1016/j.bmcl.2016.10.019 Voltage-dependent L-type calcium channel subunit alpha-1C 1
27818110 10.1016/j.bmcl.2016.10.019 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine