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Compound Detail

CHEMBL37306

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

Basic Information

ChEMBL ID CHEMBL37306
Phase Preclinical
Structure Type MOL
InChI Key FEPRJBJJBNGDIP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
-0.61
ALogP
8
HBA
4
HBD
158.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H33N7O5
MW 487.56
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness -0.93

Activity Summary

Ki 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor
CHEMBL2111386
 Ki 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor Ki = 2.1 nM 8.68 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