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Compound Detail

CHEMBL154601

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O=S(=O)(Nc1cc(NCC2CC2)c2[nH]nc(Cl)c2c1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL154601
Phase Preclinical
Structure Type MOL
InChI Key WZSUZPBMPKWIPS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
4.49
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.56
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 C17H16Cl2N4O2S
MW 411.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.68

Activity Summary

Ki 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 Ki 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 500.0 nM 6.3 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