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Compound Detail

CHEMBL1097736

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O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)nc2nn(Cc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097736
Phase Preclinical
Structure Type MOL
InChI Key OUSVGIIJFWDOKZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

454.9
MW (Da)
5.84
ALogP
5
HBA
2
HBD
84.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19ClN6O
MW 454.92
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.74

Activity Summary

Ki 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.92 6.92 120.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 120.8 nM 6.92 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 20408530

Literature References

PubMed DOI Target Context # Activities
20408530 10.1021/jm901785w Adenosine receptor A3 1
20408530 10.1021/jm901785w Adenosine receptor A1 1
20408530 10.1021/jm901785w Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine