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Compound Detail

CHEMBL4117276

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Nc1nc2c(ncn2CC(COCCP(=O)(O)O)COCP(=O)(O)O)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4117276
Phase Preclinical
Structure Type MOL
InChI Key VTOAZXSSULBZBZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
-1.34
ALogP
9
HBA
6
HBD
223.1
PSA (Ų)
0.18
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 C12H21N5O9P2
MW 441.27
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 400.0 nM 6.4 Inhibition of hexa-his tagged Helicobacter pylori XGHPRT using guanine and PRib-... 33891818

Literature References

PubMed DOI Target Context # Activities
33891818 10.1021/acs.jmedchem.0c02184 Unchecked 1

Data from ChEMBL 36 via Core Engine