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Compound Detail

CHEMBL466134

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CN(CCNC/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466134
Phase Preclinical
Structure Type MOL
InChI Key GEOOHIQBQVMRHI-ONEGZZNKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
3.92
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22BrN3O2S
MW 460.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1280.0 nM 5.89 Inhibition of PKA 18346896

Literature References

PubMed DOI Target Context # Activities
18346896 10.1016/j.bmc.2008.03.013 Unchecked 1
18346896 10.1016/j.bmc.2008.03.013 Brain 1
18346896 10.1016/j.bmc.2008.03.013 No relevant target 1

Data from ChEMBL 36 via Core Engine