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Compound Detail

CHEMBL1099102

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3nn(Cc4ccccc4)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1099102
Phase Preclinical
Structure Type MOL
InChI Key HFGJPIOXWBEPKI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.80
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.41
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 C26H21N5O2
MW 435.49
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.66 7.66 22.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 22.1 nM 7.66 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