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Compound Detail

CHEMBL605900

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CCO/N=C/[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605900
Phase Preclinical
Structure Type MOL
InChI Key DQTJYKUUNJPXRM-RTUSYHRKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
-0.95
ALogP
10
HBA
3
HBD
140.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N6O4
MW 308.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.51

Activity Summary

Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2664
 Ki 6.96 6.96 111.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase Ki = 111.0 nM 6.96 concentration dependent inhibition of S-Adenosyl-homocysteine hydrolase was dete... 9171871

Literature References

PubMed DOI Target Context # Activities
9171871 10.1021/jm960828p Vero 7
9171871 10.1021/jm960828p Human alphaherpesvirus 1 3
9171871 10.1021/jm960828p MDCK 3
9171871 10.1021/jm960828p HeLa 3
9171871 10.1021/jm960828p Human betaherpesvirus 5 2
9171871 10.1021/jm960828p Adenosylhomocysteinase 2
9171871 10.1021/jm960828p L1210 1
9171871 10.1021/jm960828p FM3A 1
9171871 10.1021/jm960828p MOLT-4 1
9171871 10.1021/jm960828p CCRF-CEM 1
9171871 10.1021/jm960828p Human alphaherpesvirus 2 1
9171871 10.1021/jm960828p Vaccinia virus 1
9171871 10.1021/jm960828p E6SM 1
9171871 10.1021/jm960828p HEL 1
9171871 10.1021/jm960828p Respiratory syncytial virus 1
9171871 10.1021/jm960828p Unchecked 1

Data from ChEMBL 36 via Core Engine