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Compound Detail

CHEMBL356233

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CC(C)=CCNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356233
Phase Preclinical
Structure Type MOL
InChI Key VXHQUMOJXJDXOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
5.05
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18Cl2N4O2S
MW 425.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 Ki 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 2200.0 nM 5.66 Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucle... 14667220

Literature References

PubMed DOI Target Context # Activities
14667220 10.1021/jm0302039 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 1

Data from ChEMBL 36 via Core Engine