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Compound Detail

CHEMBL3261404

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Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)COc1cccc2cnccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3261404
Phase Preclinical
Structure Type MOL
InChI Key BMGTYALTBIRRBF-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
3.91
ALogP
6
HBA
1
HBD
86.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O3S
MW 428.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucocorticoid receptor
CHEMBL2034
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucocorticoid receptor IC50 = 32.0 nM 7.5 Binding affinity to human glucocorticoid receptor by fluorescence polarization a... 24755427

Literature References

PubMed DOI Target Context # Activities
24755427 10.1016/j.bmcl.2014.03.070 Glucocorticoid receptor 2
24755427 10.1016/j.bmcl.2014.03.070 No relevant target 1

Data from ChEMBL 36 via Core Engine