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Compound Detail

CHEMBL1096754

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Cn1cc2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1096754
Phase Preclinical
Structure Type MOL
InChI Key QFBYVTZHJZITCY-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O
MW 329.36
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.48

Activity Summary

IC50 5 meas. best 9.77
Ki 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 9.77 9.58 0.2 2
Adenosine receptor A3
CHEMBL256
 Ki 9.22 9.22 0.6 1
Adenosine receptor A3
CHEMBL256
 IC50 9.13 8.925 0.7 2
Adenosine receptor A2b
CHEMBL255
 IC50 7.3 7.3 49.8 1
Adenosine receptor A1
CHEMBL226
 Ki 6.48 6.48 334.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.14 6.14 728.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 0.17 nM 9.77 Inhibition of Cl-IB-MECA-mediated human U87MG cell proliferation after 48 hrs by... 20408530
U-87 MG IC50 = 0.41 nM 9.39 Inhibition of IBMECA-mediated human U87MG cell proliferation after 48 hrs by try... 20408530
Adenosine receptor A3 Ki = 0.6 nM 9.22 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 20408530
Adenosine receptor A3 IC50 = 0.74 nM 9.13 Antagonist activity at adenosine A3 receptor in human U87MG cells assessed as in... 20408530
Adenosine receptor A3 IC50 = 1.9 nM 8.72 Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cel... 20408530
Adenosine receptor A2b IC50 = 49.8 nM 7.3 Antagonist activity human recombinant adenosine A2B receptor expressed in CHO ce... 20408530
Adenosine receptor A1 Ki = 334.0 nM 6.48 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 20408530
Adenosine receptor A2a Ki = 728.1 nM 6.14 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 20408530

Literature References

PubMed DOI Target Context # Activities
20408530 10.1021/jm901785w Adenosine receptor A3 3
20408530 10.1021/jm901785w U-87 MG 2
20408530 10.1021/jm901785w Adenosine receptor A1 1
20408530 10.1021/jm901785w Adenosine receptor A2a 1
20408530 10.1021/jm901785w Adenosine deaminase 1
20408530 10.1021/jm901785w NON-PROTEIN TARGET 1
20408530 10.1021/jm901785w Mitogen-activated protein kinase; ERK1/ERK2 1
20408530 10.1021/jm901785w No relevant target 1
20408530 10.1021/jm901785w Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine