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Compound Detail

CHEMBL605856

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OC[C@H]1OC(n2cnc3c(NC(C4CC4)C4CC4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605856
Phase Preclinical
Structure Type MOL
InChI Key RAVOWCMWQXNPDU-NVONZOAYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
0.04
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.57
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 C17H23N5O4
MW 361.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.69

Activity Summary

Ki 1 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL2304404
 Ki 9.12 9.12 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.75 nM 9.12 Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membran... 1548682

Literature References

PubMed DOI Target Context # Activities
2999397 10.1021/jm00149a016 Alpha-1A adrenergic receptor 1
2999397 10.1021/jm00149a016 ADMET 1
1548682 10.1021/jm00083a018 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine