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Compound Detail

CHEMBL4749292

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O=C(c1ccccc1)[C@H]1CCCN(C(=O)CCc2nc(-c3ccco3)no2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749292
Phase Preclinical
Structure Type MOL
InChI Key XSZNTCNMCPXDTP-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
3.38
ALogP
6
HBA
0
HBD
89.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O4
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.04

Activity Summary

Ki 1 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.23 4.23 58884.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 58884.37 nM 4.23 Displacement of [3H]-EMPA from human orexin 2 receptor expressed in CHO cells in... 32977721

Literature References

PubMed DOI Target Context # Activities
32977721 10.1021/acs.jmedchem.0c00964 Orexin/Hypocretin receptor type 1 1
32977721 10.1021/acs.jmedchem.0c00964 Unchecked 1

Data from ChEMBL 36 via Core Engine