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Compound Detail

CHEMBL113259

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C[C@H](O)C1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113259
Phase Preclinical
Structure Type MOL
InChI Key CDKUWLLYHVOVCD-MMBFECLISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
-1.01
ALogP
8
HBA
4
HBD
130.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15N5O3
MW 277.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.63

Activity Summary

Ki 1 meas. best 4.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosylhomocysteinase
CHEMBL2389
 Ki 4.25 4.25 55700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosylhomocysteinase Ki = 55700.0 nM 4.25 Inhibitory effect against L929 Cell S-adenosyl-L-homocysteine hydrolase 1732550

Literature References

PubMed DOI Target Context # Activities
1732550 10.1021/jm00080a018 Vero 11
1732550 10.1021/jm00080a018 ESM 7
1732550 10.1021/jm00080a018 HEL 6
1732550 10.1021/jm00080a018 PRK 5
1732550 10.1021/jm00080a018 HeLa 5
1732550 10.1021/jm00080a018 MDCK 3
1732550 10.1021/jm00080a018 MT4 3
- 10.1016/S0960-894X(01)80163-3 Vero 3
1732550 10.1021/jm00080a018 Adenosine deaminase 2
1732550 10.1021/jm00080a018 Adenosylhomocysteinase 2
1732550 10.1021/jm00080a018 ADMET 2
8809173 10.1021/jm960145+ Vesicular stomatitis virus 1
8809173 10.1021/jm960145+ Measles morbillivirus 1
8809173 10.1021/jm960145+ Mumps virus 1
8809173 10.1021/jm960145+ Vero 1
- 10.1016/S0960-894X(01)80163-3 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine