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Compound Detail

CHEMBL1645489

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O=C(NC1(CO)NC(=O)c2ncn(Cc3ccccc3)c2NC1=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1645489
Phase Preclinical
Structure Type MOL
InChI Key ABRNNPZUOFSDJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
1.23
ALogP
7
HBA
4
HBD
134.6
PSA (Ų)
0.46
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 C22H21N5O5
MW 435.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.56

Activity Summary

Ki 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Guanine deaminase
CHEMBL3129
 Ki 4.78 4.78 16700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Guanine deaminase Ki = 16700.0 nM 4.78 Competitive inhibition of guanase by Lineweaver-Burk plot analysis 21183343

Literature References

PubMed DOI Target Context # Activities
21183343 10.1016/j.bmcl.2010.11.109 Guanine deaminase 1

Data from ChEMBL 36 via Core Engine