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Compound Detail

CHEMBL578035

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C#CCCOCc1nn[nH]c1CNS(=O)(=O)c1ccc(I)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578035
Phase Preclinical
Structure Type MOL
InChI Key GXWYUSGBPVVVBD-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.3
MW (Da)
1.43
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.36
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 C14H15IN4O3S
MW 446.27
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 5.89
Ki 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.39 6.39 410.0 1
Unchecked
CHEMBL612545
 IC50 5.89 5.685 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 410.0 nM 6.39 Inhibition of VIM2 using nitrocefin as substrate by rapid dilution method 19553129
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of VIM2 using CCF2 as substrate after 15 mins by FRET assay 19553129
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of VIM2 using nitrocefin as substrate after 15 mins by microtiter pla... 19553129

Literature References

PubMed DOI Target Context # Activities
19553129 10.1016/j.bmc.2009.05.070 Unchecked 12
19553129 10.1016/j.bmc.2009.05.070 Escherichia coli 2

Data from ChEMBL 36 via Core Engine