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Compound Detail

CHEMBL524131

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CCOc1ccc2[nH]c(S[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)nc2c1

Basic Information

ChEMBL ID CHEMBL524131
Phase Preclinical
Structure Type MOL
InChI Key DYBFCWUMAUKLKZ-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.20
ALogP
6
HBA
2
HBD
91.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3S
MW 395.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-binding cassette sub-family C member 9
CHEMBL1971
EC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
19101153 10.1016/j.bmc.2008.11.055 ATP-binding cassette sub-family C member 9 2

Data from ChEMBL 36 via Core Engine