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Compound Detail

CHEMBL1231347

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CCCCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231347
Phase Preclinical
Structure Type MOL
InChI Key LTSUEVPGSXUJHT-OLZOCXBDSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

335.5
MW (Da)
1.87
ALogP
6
HBA
3
HBD
91.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H25N5OS
MW 335.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.49

Activity Summary

IC50 6 meas. best 9.0
Kd 1 meas.
Ki 1 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 Ki 9.68 9.68 0.2 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 IC50 9.0 8.74 1.0 3
Helicobacter pylori
CHEMBL612600
 IC50 7.92 7.92 12.0 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 IC50 6.9 6.9 125.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 0.208 nM 9.68 Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherich... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 1.0 nM 9.0 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 1.0 nM 9.0 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-2 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 6.0 nM 8.22 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684
Helicobacter pylori IC50 = 12.0 nM 7.92 Antibacterial activity against Helicobacter pylori 26695 ATCC 700392 measured af... 30891141
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 125.0 nM 6.9 Inhibition of Escherichia coli O157:H7 EDL933 MTAN-mediated autoinducer-2 produc... 19270684
Unchecked IC50 = 1400.0 nM 5.85 Antibacterial activity against Campylobacter jejuni ATCC 33560 AS-83-79 measured... 30891141

Literature References

PubMed DOI Target Context # Activities
19270684 10.1038/nchembio.153 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 14
19270684 10.1038/nchembio.153 Escherichia coli 6
19270684 10.1038/nchembio.153 Vibrio cholerae 5
19270684 10.1038/nchembio.153 Unchecked 2
34218084 10.1016/j.ejmech.2021.113669 Aminodeoxyfutalosine nucleosidase 2
19270684 10.1038/nchembio.153 Vibrio harveyi 1
30891141 10.1021/acsmedchemlett.8b00649 Unchecked 1
30891141 10.1021/acsmedchemlett.8b00649 Helicobacter pylori 1

Data from ChEMBL 36 via Core Engine