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Compound Detail

CHEMBL605029

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

Basic Information

ChEMBL ID CHEMBL605029
Phase Preclinical
Structure Type MOL
InChI Key HCAQPSJUUGBXOI-FRLFKWGPSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
0.91
ALogP
9
HBA
3
HBD
125.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N6O4
MW 406.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.04

Activity Summary

EC50 1 meas.
IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1700.0 nM 5.77 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