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Compound Detail

CHEMBL332871

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CCCCCC[C@H]([C@H](C)O)[N+]1([O-])C(=O)Nc2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332871
Phase Preclinical
Structure Type MOL
InChI Key KQLKDNMOHIBDED-LIHPQCKMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.13
ALogP
6
HBA
3
HBD
124.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N5O3
MW 309.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.42

Activity Summary

Ki 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL2966
 Ki 7.8 7.8 15.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 15.8 nM 7.8 Tested for binding affinity against calf intestinal Adenosine Deaminase (ADA) 7966142

Literature References

PubMed DOI Target Context # Activities
7966142 10.1021/jm00048a020 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine