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Compound Detail

CHEMBL3897903

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Nc1nc2c(ncn2CCN(CCOCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897903
Phase Preclinical
Structure Type MOL
InChI Key VRDOWCPANZCIMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.3
MW (Da)
-1.67
ALogP
9
HBA
6
HBD
217.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H22N6O8P2
MW 440.29
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.50

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine-guanine phosphoribosyltransferase
CHEMBL3988588
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xanthine-guanine phosphoribosyltransferase Ki = 400.0 nM 6.4 Spectrophotometric Assay: The Ki values were determined using a spectrophotometr... -

Data from ChEMBL 36 via Core Engine