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Compound Detail

CHEMBL129014

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

Basic Information

ChEMBL ID CHEMBL129014
Name NORARISTEROMYCIN
Phase Preclinical
Structure Type MOL
InChI Key VFKHECGAEJNAMV-HETMPLHPSA-N
11
Targets
18
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.2
MW (Da)
-1.56
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N5O3
MW 251.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.93

Activity Summary

IC50 11 meas. best 7.5
Ki 4 meas. best 6.8
EC50 3 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L929
CHEMBL612267
 IC50 7.5 7.5 32.0 1
FM3A
CHEMBL614297
 EC50 7.14 7.14 72.0 1
Adenosylhomocysteinase
CHEMBL2664
 Ki 6.8 6.8 160.0 1
Adenosylhomocysteinase
CHEMBL6076
 Ki 6.75 6.75 180.0 1
Homo sapiens
CHEMBL372
 IC50 6.41 6.395 390.0 2
L1210
CHEMBL386
 IC50 6.3 6.3 500.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.16 6.16 692.0 1
Adenosylhomocysteinase
CHEMBL2664
 IC50 5.96 5.81 1100.0 3
Adenosylhomocysteinase
CHEMBL6076
 IC50 5.96 5.66 1100.0 3
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
Hepatoblastoma cell line
CHEMBL614820
 EC50 5.85 5.85 1400.0 1
Plasmodium falciparum
CHEMBL364
 EC50 5.13 5.13 7400.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L929 IC50 = 32.0 nM 7.5 Inhibitory concentration on L929 cells 8120872
FM3A EC50 = 72.0 nM 7.14 Inhibitory activity against mammalian FM3A cell 14592485
Adenosylhomocysteinase Ki = 160.0 nM 6.8 Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase 14592485
Adenosylhomocysteinase Ki = 180.0 nM 6.75 Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydr... 14592485
Homo sapiens IC50 = 390.0 nM 6.41 Inhibitory concentration on human T-lymphocyte Molt4 (clone 8) cells 8120872
Homo sapiens IC50 = 420.0 nM 6.38 Inhibitory concentration on human T-lymphocyte CEM/0 cells 8120872
L1210 IC50 = 500.0 nM 6.3 Inhibitory concentration on murine leukemia L1210/0 cells 8120872
Adenosine receptor A2a Ki = 692.0 nM 6.16 Binding affinity to adenosine A2A receptor in rat striatal membranes by measurin... 7707320
Adenosylhomocysteinase IC50 = 1100.0 nM 5.96 Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase 14592485
Adenosylhomocysteinase IC50 = 1100.0 nM 5.96 Inhibition of human SAHH 18295495
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Plasmodium falciparum recombinant SAHH 18374570
Adenosylhomocysteinase IC50 = 1100.0 nM 5.96 Inhibition of Plasmodium falciparum S-adenosyl-homocysteine hydrolase 19692248
Hepatoblastoma cell line EC50 = 1400.0 nM 5.85 Effective concentration against Hepatitis B virus in human hepatoblastoma cell l... 9622558
Adenosylhomocysteinase IC50 = 3100.0 nM 5.51 Inhibition of human recombinant SAHH 18374570
Adenosylhomocysteinase IC50 = 3100.0 nM 5.51 Inhibition of Plasmodium falciparum SAHH 18295495
Adenosylhomocysteinase IC50 = 3100.0 nM 5.51 Inhibitory activity against Plasmodium falciparum S-adenosyl-L-homocysteine hydr... 14592485
Plasmodium falciparum EC50 = 7400.0 nM 5.13 Inhibitory activity against Plasmodium falciparum 14592485
Adenosine receptor A1 Ki = 33000.0 nM 4.48 Binding affinity to adenosine A1 receptor in rat brain membranes by measuring di... 7707320

Literature References

PubMed DOI Target Context # Activities
1326633 10.1021/jm00096a012 Vero 8
7699695 10.1021/jm00006a023 Vero 7
14592485 10.1016/j.bmcl.2003.08.074 Adenosylhomocysteinase 5
7699695 10.1021/jm00006a023 E6SM 5
1326633 10.1021/jm00096a012 E6SM 5
7699695 10.1021/jm00006a023 HEL 5
8120872 10.1021/jm00030a014 Vero 5
8120872 10.1021/jm00030a014 HEL 4
8120872 10.1021/jm00030a014 E6SM 4
7699695 10.1021/jm00006a023 HeLa 4
1326633 10.1021/jm00096a012 HeLa 4
8120872 10.1021/jm00030a014 HeLa 4
7699695 10.1021/jm00006a023 CCRF-CEM 3
9622558 10.1021/jm980038a Hepatoblastoma cell line 3
7699695 10.1021/jm00006a023 MDCK 3
8120872 10.1021/jm00030a014 Homo sapiens 2
8120872 10.1021/jm00030a014 MDCK 2
8120872 10.1021/jm00030a014 CCRF-CEM 2
1326633 10.1021/jm00096a012 HEL 2
1326633 10.1021/jm00096a012 MDCK 2

Data from ChEMBL 36 via Core Engine