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Compound Detail

CHEMBL153309

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Cc1n[nH]c2c(NCC(C)C)cc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153309
Phase Preclinical
Structure Type MOL
InChI Key XFENRFCQGRHSMS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
5.41
ALogP
4
HBA
3
HBD
86.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N4O2S
MW 434.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.53

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 6.3 498.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 498.0 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