Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL125038

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCOc1ccc2c(c1)c(CC[C@H](CO)n1cnc(C(N)=O)c1)cn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125038
Phase Preclinical
Structure Type MOL
InChI Key QBDQBFOJTONVKG-GOSISDBHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.60
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O3
MW 412.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.38

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 13.0 nM 7.89 Inhibition of human adenosine deaminase (ADA) 15239652

Literature References

PubMed DOI Target Context # Activities
15239652 10.1021/jm0306374 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine