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Compound Detail

CHEMBL405346

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

Basic Information

ChEMBL ID CHEMBL405346
Phase Preclinical
Structure Type MOL
InChI Key NTHMDFGHOCNNOE-ZJUUUORDSA-N
5
Targets
17
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
0.70
ALogP
6
HBA
3
HBD
91.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H19N5OS
MW 293.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.46

Activity Summary

Ki 11 meas. best 10.32
IC50 4 meas. best 7.98
Kd 2 meas. best 10.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 Ki 10.32 10.32 0.0 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 Kd 10.14 10.14 0.1 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 Ki 10.14 10.14 0.1 1
S-methyl-5'-thioadenosine phosphorylase
CHEMBL4941
 Ki 10.11 9.8725 0.1 4
Unchecked
CHEMBL612545
 Ki 9.85 9.85 0.1 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 IC50 7.98 7.8433 10.5 3
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1075023
 Ki 7.62 7.62 24.0 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250346
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 0.048 nM 10.32 Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL... 26260335
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Kd = 0.073 nM 10.14 Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Esc... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 0.073 nM 10.14 Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherich... 19270684
S-methyl-5'-thioadenosine phosphorylase Ki = 0.078 nM 10.11 Inhibition of human MTAP using methylthioadenosine as substrate assessed as inhi... 26260335
S-methyl-5'-thioadenosine phosphorylase Ki = 0.09 nM 10.05 Inhibition of human MTAP 18251493
S-methyl-5'-thioadenosine phosphorylase Ki = 0.09 nM 10.05 Inhibition of human MTAP assessed as reduction in methylthioadenosine phosphorol... 22854195
Unchecked Ki = 0.14 nM 9.85 Inhibition of Neisseria meningitidis MTAN assessed as reduction in methylthioade... 22854195
S-methyl-5'-thioadenosine phosphorylase Ki = 0.53 nM 9.28 Inhibition of human MTAP using methylthioadenosine as substrate by xanthine oxid... 26260335
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 10.5 nM 7.98 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 10.5 nM 7.98 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-2 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 24.0 nM 7.62 Inhibition of Streptococcus pneumoniae MTAN 18251493
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 27.0 nM 7.57 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 600.0 nM 6.22 Inhibition of Escherichia coli O157:H7 EDL933 MTAN-mediated autoinducer-2 produc... 19270684

Literature References

PubMed DOI Target Context # Activities
19270684 10.1038/nchembio.153 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 10
26260335 10.1016/j.bmc.2015.07.059 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 3
18251493 10.1021/jm701265n 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26260335 10.1016/j.bmc.2015.07.059 S-methyl-5'-thioadenosine phosphorylase 2
22854195 10.1016/j.bmc.2012.07.006 Unchecked 2
19270684 10.1038/nchembio.153 Escherichia coli 2
19270684 10.1038/nchembio.153 S-methyl-5'-thioadenosine phosphorylase 2
22854195 10.1016/j.bmc.2012.07.006 S-methyl-5'-thioadenosine phosphorylase 1
19270684 10.1038/nchembio.153 Unchecked 1
19270684 10.1038/nchembio.153 Vibrio cholerae 1
30860833 10.1021/acs.jmedchem.8b01642 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
18251493 10.1021/jm701265n S-methyl-5'-thioadenosine phosphorylase 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1

Data from ChEMBL 36 via Core Engine