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Compound Detail

CHEMBL301499

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

Basic Information

ChEMBL ID CHEMBL301499
Phase Preclinical
Structure Type MOL
InChI Key CZASVOKHBMDKGF-JKMUOGBPSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

235.2
MW (Da)
-0.53
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.61
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 C10H13N5O2
MW 235.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.95

Activity Summary

IC50 6 meas. best 8.82
EC50 1 meas. best 6.92
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2664
 IC50 8.82 6.9433 1.5 3
Adenosylhomocysteinase
CHEMBL2664
 Ki 7.92 7.92 12.0 1
Hepatoblastoma cell line
CHEMBL614820
 EC50 6.92 6.92 120.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.43 5.43 3690.0 2
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase IC50 = 1.5 nM 8.82 Inhibition of AHCY in human SH-SY5Y cells assessed as formation of homocysteine ... 24813734
Adenosylhomocysteinase Ki = 12.0 nM 7.92 Inhibitory activity against bovine liver S-adenosyl-L-homocysteine hydrolase (Ad... 1588558
Adenosylhomocysteinase IC50 = 55.0 nM 7.26 Inhibition of recombinant human AHCY using SAH as substrate assessed as formatio... 24813734
Hepatoblastoma cell line EC50 = 120.0 nM 6.92 Effective concentration against Hepatitis B virus in human hepatoblastoma cell l... 9622558
SARS-CoV-2 IC50 = 3690.0 nM 5.43 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 3690.0 nM 5.43 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
Unchecked IC50 = 9000.0 nM 5.05 Inhibition of Plasmodium falciparum recombinant SAHH at 1000 uM 18374570
Adenosylhomocysteinase IC50 = 18000.0 nM 4.75 Inhibition of human recombinant SAHH at 1000 uM 18374570

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
9622558 10.1021/jm980038a Hepatoblastoma cell line 3
1588558 10.1021/jm00088a013 Adenosylhomocysteinase 2
18374570 10.1016/j.bmcl.2008.03.029 Unchecked 2
24813734 10.1016/j.bmcl.2014.04.034 Adenosylhomocysteinase 2
24813734 10.1016/j.bmcl.2014.04.034 Salmonella typhi 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
1588558 10.1021/jm00088a013 Unchecked 1
9622558 10.1021/jm980038a Unchecked 1
18374570 10.1016/j.bmcl.2008.03.029 Adenosylhomocysteinase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300033 SARS-CoV-2 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine