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Compound Detail

CHEMBL1257205

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COC(COc1ccccc1)CN(C)C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1

Basic Information

ChEMBL ID CHEMBL1257205
Phase Preclinical
Structure Type MOL
InChI Key NOZLAVWBFKCRQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.7
MW (Da)
5.35
ALogP
7
HBA
0
HBD
50.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O2S
MW 488.66
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
20833036 10.1016/j.bmcl.2010.08.039 Beta-3 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine