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Compound Detail

CHEMBL9700

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COc1ccc(Cn2cnc3c2C(OCc2cccc(C)c2)N(C)N(C)C=N3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9700
Phase Preclinical
Structure Type MOL
InChI Key KBYPHDBPQQXYGY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
3.92
ALogP
7
HBA
0
HBD
55.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O2
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.51

Activity Summary

Ki 1 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL2966
 Ki 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 93000.0 nM 4.03 Binding affinity towards calf spleen adenosine deaminase was determined 14761206

Literature References

PubMed DOI Target Context # Activities
14761206 10.1021/jm0304257 Adenosine deaminase 1

Data from ChEMBL 36 via Core Engine