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Compound Detail

CHEMBL201677

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COc1ccc(S(=O)(=O)N(CCn2ccnc2)[C@@H](C(=O)NO)C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201677
Phase Preclinical
Structure Type MOL
InChI Key RAXYWNMKUSYGMY-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
1.11
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O5S
MW 396.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 IC50 4.72 4.72 19100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor IC50 = 19100.0 nM 4.72 Inhibition of LF by FRET assay 16338135

Literature References

PubMed DOI Target Context # Activities
16338135 10.1016/j.bmcl.2005.10.088 Lethal factor 1

Data from ChEMBL 36 via Core Engine