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Compound Detail

CHEMBL603573

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CCNC(=O)[C@H]1OC(n2cnc3c(N(C)C)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603573
Phase Preclinical
Structure Type MOL
InChI Key VGKJEHDAXDUCQI-JDSSLJPYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
-1.35
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N6O4
MW 336.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.04

Activity Summary

EC50 1 meas.
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 10000.0 nM 5.0 Potency against rat brain adenosine A1 receptor 3018244

Literature References

PubMed DOI Target Context # Activities
3018244 10.1021/jm00159a020 Adenosine A2 receptor 2
3018244 10.1021/jm00159a020 Canis familiaris 1
3018244 10.1021/jm00159a020 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine