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Compound Detail

CHEMBL242632

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Cc1ccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242632
Phase Preclinical
Structure Type MOL
InChI Key ZARLKOOVPRBBPD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
5.13
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N4O
MW 378.44
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

Ki 4 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.36 8.36 4.4 2
Adenosine receptor A1
CHEMBL226
 Ki 6.2 6.2 629.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 4.4 nM 8.36 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 17665891
Adenosine receptor A3 Ki = 4.4 nM 8.36 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 18996701
Adenosine receptor A1 Ki = 629.0 nM 6.2 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 17665891
Adenosine receptor A1 Ki = 629.0 nM 6.2 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 18996701

Literature References

PubMed DOI Target Context # Activities
17665891 10.1021/jm070123v Adenosine receptor A3 1
17665891 10.1021/jm070123v Adenosine receptor A1 1
17665891 10.1021/jm070123v Adenosine receptor A2a 1
18996701 10.1016/j.bmc.2008.10.018 Adenosine receptor A2a 1
18996701 10.1016/j.bmc.2008.10.018 Adenosine receptor A1 1
18996701 10.1016/j.bmc.2008.10.018 Adenosine receptor A3 1
18996701 10.1016/j.bmc.2008.10.018 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine