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Compound Detail

CHEMBL39503

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CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCN)cc3)=NC2N(CCC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39503
Phase Preclinical
Structure Type MOL
InChI Key JBZMEELOCPVKCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
0.27
ALogP
7
HBA
3
HBD
129.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N6O4
MW 430.51
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

Ki 1 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor
CHEMBL2111386
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor Ki = 1.2 nM 8.92 Ability to inhibit the binding of [3H]N6-phenylisopropyl adenosine to adenosine ... 2441057

Literature References

PubMed DOI Target Context # Activities
2441057 10.1021/jm00391a046 Adenosine receptor 1
2441057 10.1021/jm00391a046 Substance-P receptor 1

Data from ChEMBL 36 via Core Engine