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Compound Detail

CHEMBL584542

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CC1=C(CCCNS(=O)(=O)NO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584542
Phase Preclinical
Structure Type MOL
InChI Key XJDWVGKRNZXBKD-INIZCTEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
1.27
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N2O5S
MW 368.45
Aromatic Rings 0
Heavy Atoms 25
NP-Likeness 1.60

Activity Summary

IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.1 8.1 8.0 1
ADMET
CHEMBL612558
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Cytotoxicity against human MV522 cells after 48 hrs by trypan blue exclusion ass... 20067264
ADMET IC50 = 250.0 nM 6.6 Cytotoxicity against human 8392B cells after 48 hrs by trypan blue exclusion ass... 20067264

Literature References

PubMed DOI Target Context # Activities
20067264 10.1021/jm901384s NON-PROTEIN TARGET 1
20067264 10.1021/jm901384s ADMET 1
20067264 10.1021/jm901384s Unchecked 1

Data from ChEMBL 36 via Core Engine