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Compound Detail

CHEMBL267463

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COCCOC1c2c(ncn2Cc2ccc(OC)cc2)N=CN(C)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267463
Phase Preclinical
Structure Type MOL
InChI Key XVQWTNYKFPHMFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
2.05
ALogP
8
HBA
0
HBD
64.3
PSA (Ų)
0.71
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 C18H25N5O3
MW 359.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.40

Activity Summary

Ki 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine deaminase
CHEMBL2966
 Ki 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine deaminase Ki = 23000.0 nM 4.64 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