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Compound Detail

CHEMBL49935

ARISTEROMYCIN
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Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49935
Name ARISTEROMYCIN
Phase Preclinical
Structure Type MOL
InChI Key UGRNVLGKAGREKS-GCXDCGAKSA-N
10
Targets
14
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
-1.32
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H15N5O3
MW 265.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.14

Activity Summary

Ki 7 meas. best 6.96
IC50 5 meas. best 6.52
EC50 2 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2664
 Ki 6.96 6.96 110.0 1
Adenosylhomocysteinase
CHEMBL2664
 IC50 6.52 5.9033 303.0 3
NS5
CHEMBL4523952
 EC50 6.19 6.19 640.0 1
Unchecked
CHEMBL612545
 EC50 6.1 6.1 800.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.67 5.67 2150.0 1
Adenosine receptor A1
CHEMBL318
 Ki 5.2 5.2 6260.0 1
Adenosine deaminase
CHEMBL3206
 Ki 5.0 5.0 9900.0 1
Trichomonas vaginalis
CHEMBL612884
 IC50 5.0 5.0 10000.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 4.7 4.7 20000.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 4.33 4.33 47300.0 1
Adenosylhomocysteinase
CHEMBL6076
 IC50 4.24 4.24 57000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase Ki = 110.0 nM 6.96 Binding affinity against S-adenosyl-homocysteine hydrolase 3981539
Adenosylhomocysteinase IC50 = 303.0 nM 6.52 Inhibition of recombinant human AHCY using SAH as substrate assessed as formatio... 24813734
NS5 EC50 = 640.0 nM 6.19 Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African gr... 31244113
Unchecked EC50 = 800.0 nM 6.1 Inhibition of RNA-dependent RNA polymerase in CHIKV LS3 infected in African gree... 31244113
Adenosylhomocysteinase IC50 = 1320.0 nM 5.88 Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 ... 31244113
Adenosine receptor A2a Ki = 2150.0 nM 5.67 Displacement of specific [3H]-CGS- 21680 binding to adenosine A2A receptor in ra... 10841798
Adenosylhomocysteinase IC50 = 4850.0 nM 5.31 Inhibition of human SAHH 18295495
Adenosine receptor A1 Ki = 6260.0 nM 5.2 Displacement of [3H]R-PIA from rat brain membrane Adenosine A1 receptor 10841798
Trichomonas vaginalis IC50 = 10000.0 nM 5.0 Antitrypanosomal activity against Trichomonas vaginalis T1 21044841
Adenosine deaminase Ki = 9900.0 nM 5.0 Compound was evaluated for competitive inhibition of adenosine deaminase and exp... 6481772
Adenosine receptor A3 Ki = 20000.0 nM 4.7 Displacement of [125I]- AB-MECA from rat adenosine A3 receptor expressed in CHO ... 10841798
Adenosine receptor A2b Ki = 47300.0 nM 4.33 Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in H... 10841798
Adenosylhomocysteinase IC50 = 57000.0 nM 4.24 Inhibition of Plasmodium falciparum SAHH 18295495

Literature References

PubMed DOI Target Context # Activities
31244113 10.1021/acs.jmedchem.9b00781 Unchecked 5
2157013 10.1021/jm00166a020 P388 5
21044841 10.1016/j.bmcl.2010.10.014 Trichomonas vaginalis 3
1588558 10.1021/jm00088a013 Adenosylhomocysteinase 2
31244113 10.1021/acs.jmedchem.9b00781 Vero 2
18295495 10.1016/j.bmc.2008.01.046 Adenosylhomocysteinase 2
6481772 10.1021/jm00376a025 Mus musculus 2
3981539 10.1021/jm00382a015 L cells 2
3981539 10.1021/jm00382a015 Adenosylhomocysteinase 2
6481772 10.1021/jm00376a025 Adenosine deaminase 1
10841798 10.1021/jm9905965 Adenosine receptor A1 1
10841798 10.1021/jm9905965 Adenosine receptor A2a 1
10841798 10.1021/jm9905965 Adenosine receptor A2b 1
10841798 10.1021/jm9905965 Adenosine receptor A3 1
10841798 10.1021/jm9905965 Adenosine receptors; A1 & A3 1
7707320 10.1021/jm00007a014 Adenosine receptor A1 1
7707320 10.1021/jm00007a014 Adenosine receptor A2a 1
34825182 10.1039/D1MD00167A Unchecked 1
18295495 10.1016/j.bmc.2008.01.046 Unchecked 1
3981539 10.1021/jm00382a015 L929 1

Data from ChEMBL 36 via Core Engine