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Compound Detail

CHEMBL1242854

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

Basic Information

ChEMBL ID CHEMBL1242854
Phase Preclinical
Structure Type MOL
InChI Key OVKULNJFRTYROJ-MNOVXSKESA-N
1
Targets
5
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
1.09
ALogP
6
HBA
3
HBD
91.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21N5OS
MW 307.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.59

Activity Summary

IC50 3 meas. best 7.85
Kd 1 meas. best 10.15
Ki 1 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 Kd 10.15 10.15 0.1 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 Ki 10.15 10.15 0.1 1
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CHEMBL1250374
 IC50 7.85 7.7367 14.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Kd = 0.07 nM 10.15 Binding affinity to His-tagged Vibrio cholerae recombinant MTAN expressed in Esc... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Ki = 0.07 nM 10.15 Inhibition of His-tagged Vibrio cholerae recombinant MTAN expressed in Escherich... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 14.0 nM 7.85 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 14.0 nM 7.85 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-2 production asse... 19270684
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase IC50 = 31.0 nM 7.51 Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production asse... 19270684

Literature References

PubMed DOI Target Context # Activities
19270684 10.1038/nchembio.153 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase 8
19270684 10.1038/nchembio.153 Vibrio cholerae 1

Data from ChEMBL 36 via Core Engine