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Compound Detail

CHEMBL200052

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CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(I)cc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200052
Phase Preclinical
Structure Type MOL
InChI Key MARLKFVRUBBKPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

558.4
MW (Da)
3.73
ALogP
6
HBA
2
HBD
98.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23IN4O4
MW 558.38
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.58

Activity Summary

Ki 1 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.23 8.23 5.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 5.888 nM 8.23 Binding affinity to recombinant human adenosine A2B receptor 16392813

Literature References

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

Data from ChEMBL 36 via Core Engine