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Compound Detail

CHEMBL435971

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NC(=O)c1cn([C@@H](CO)CCn2ccc3cc(OCCCc4ccccc4)ccc32)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL435971
Phase Preclinical
Structure Type MOL
InChI Key KMKASOHNRHRTHJ-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.57
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O3
MW 432.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

Ki 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL1910
 Ki 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 1900.0 nM 5.72 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