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Compound Detail

CHEMBL3260828

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Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3260828
Phase Preclinical
Structure Type MOL
InChI Key JCHZZFRXFBKQHC-QGZVFWFLSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
3.63
ALogP
8
HBA
0
HBD
80.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7OS
MW 447.57
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 7.46
Ki 2 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin receptor type 2
CHEMBL4792
 Ki 9.7 9.7 0.2 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 9.52 9.52 0.3 1
Orexin receptor type 2
CHEMBL4792
 IC50 7.46 7.46 35.0 1
Orexin/Hypocretin receptor type 1
CHEMBL5113
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin receptor type 2 Ki = 0.2 nM 9.7 Displacement of [3H]radioligand from human orexin-2 receptor expressed in CHO ce... 24704030
Orexin/Hypocretin receptor type 1 Ki = 0.3 nM 9.52 Displacement of [3H]radioligand from human orexin-1 receptor expressed in CHO ce... 24704030
Orexin receptor type 2 IC50 = 35.0 nM 7.46 Antagonist activity at human orexin-2 receptor expressed in CHO cells assessed a... 24704030
Orexin/Hypocretin receptor type 1 IC50 = 37.0 nM 7.43 Antagonist activity at human orexin-1 receptor expressed in CHO cells assessed a... 24704030

Literature References

PubMed DOI Target Context # Activities
24704030 10.1016/j.bmcl.2014.03.052 Orexin/Hypocretin receptor type 1 2
24704030 10.1016/j.bmcl.2014.03.052 Orexin receptor type 2 2
24704030 10.1016/j.bmcl.2014.03.052 Molecular identity unknown 2
24704030 10.1016/j.bmcl.2014.03.052 No relevant target 1

Data from ChEMBL 36 via Core Engine