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Compound Detail

CHEMBL27970

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CCCn1c(=O)n(CC(=O)O)c(=O)c2[nH]cnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27970
Phase Preclinical
Structure Type MOL
InChI Key PKSLDWTUYSYEGD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
-0.62
ALogP
6
HBA
2
HBD
110.0
PSA (Ų)
0.75
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 C10H12N4O4
MW 252.23
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.07

Activity Summary

EC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 41000.0 nM 4.39 Effective concentration required in vitro for tracheal muscle (from male Hartley... 8496906

Literature References

PubMed DOI Target Context # Activities
8496906 10.1021/jm00062a010 Cavia porcellus 2
8496906 10.1021/jm00062a010 NON-PROTEIN TARGET 1
8496906 10.1021/jm00062a010 Phosphodiesterase 4 1
8496906 10.1021/jm00062a010 Adenosine receptor A1 1
8496906 10.1021/jm00062a010 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine