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Compound Detail

CHEMBL4749246

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Cc1nc(-c2cc(C)n(CC(=O)N3CCC[C@H]3c3ccncc3)c2C)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749246
Phase Preclinical
Structure Type MOL
InChI Key UOMYGCAOLKVKJI-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.30
ALogP
5
HBA
0
HBD
51.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N4OS
MW 380.52
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.81

Activity Summary

Ki 1 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.27 4.27 53703.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 53703.18 nM 4.27 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