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Compound Detail

CHEMBL288184

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O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)cc(-c2cccc(Cl)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL288184
Phase Preclinical
Structure Type MOL
InChI Key JSTUSGOKEJOLIJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
3.63
ALogP
6
HBA
3
HBD
99.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19ClN4O3
MW 410.86
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.49

Activity Summary

Ki 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 180.0 nM 6.75 Inhibitory activity against porcine heart Adenylate deaminase (AMPDA) 10780907

Literature References

PubMed DOI Target Context # Activities
10780907 10.1021/jm990448e Unchecked 1
10780907 10.1021/jm990448e Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine