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Compound Detail

CHEMBL603799

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Nc1nc(O)c2nc(COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603799
Phase Preclinical
Structure Type MOL
InChI Key XBNGLNCHZMEECI-NBQQSWPCSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

602.4
MW (Da)
-1.50
ALogP
19
HBA
7
HBD
319.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N10O11P2
MW 602.35
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness 0.73

Activity Summary

Kd 2 meas. best 5.37
IC50 1 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.9 5.9 1270.0 1
Unchecked
CHEMBL612545
 Kd 5.37 5.065 4250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1270.0 nM 5.9 Compound was tested for Inhibitory activity against HPPK Receptor 11311059
Unchecked Kd = 4250.0 nM 5.37 Compound was tested for binding affinity towards HPPK Receptor with Mg 2 11311059
Unchecked Kd = 17400.0 nM 4.76 Compound was tested for the binding affinity towards HPPK Receptor without Mg 2 11311059

Literature References

PubMed DOI Target Context # Activities
11311059 10.1021/jm0004493 Unchecked 3

Data from ChEMBL 36 via Core Engine