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Compound Detail

CHEMBL9234

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COc1ccc(COC2c3c(ncn3Cc3ccc(OC)cc3)N=CN(C)N2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9234
Phase Preclinical
Structure Type MOL
InChI Key CLPKSEJPYWUGKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.62
ALogP
8
HBA
0
HBD
64.3
PSA (Ų)
0.58
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 C23H27N5O3
MW 421.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.28

Activity Summary

Ki 1 meas. best 4.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL2966
 Ki 4.11 4.11 77000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 77000.0 nM 4.11 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