Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL201323

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccc(F)cc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL201323
Phase Preclinical
Structure Type MOL
InChI Key YFBNYRAFLFBXLP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
2.07
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.48
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 C23H21FN4O4
MW 436.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

Ki 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.77 7.77 17.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.36 7.36 43.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 16.98 nM 7.77 Binding affinity to recombinant human adenosine A2B receptor 16392813
Adenosine receptor A2a Ki = 43.65 nM 7.36 Binding affinity to recombinant human adenosine A2A receptor 16392813

Literature References

PubMed DOI Target Context # Activities
16392813 10.1021/jm0506221 Adenosine receptor A2b 3
16392813 10.1021/jm0506221 Adenosine receptor A2a 2
16392813 10.1021/jm0506221 Adenosine A2 receptor 1

Data from ChEMBL 36 via Core Engine