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Compound Detail

CHEMBL603360

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CCC(CC)Nc1ncnc2c1ncn2C1O[C@H](C(=O)N(C)C)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL603360
Phase Preclinical
Structure Type MOL
InChI Key AZRMTKCPVIAZLZ-BORQHUKESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
0.13
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.65
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 C17H26N6O4
MW 378.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.16

Activity Summary

EC50 1 meas.
IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 13000.0 nM 4.89 Potency against rat brain adenosine A1 receptor 3018244

Literature References

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

Data from ChEMBL 36 via Core Engine