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Compound Detail

CHEMBL1098108

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

Basic Information

ChEMBL ID CHEMBL1098108
Phase Preclinical
Structure Type MOL
InChI Key YEHUDYLWUFJTMH-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.29
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O2
MW 359.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.44

Activity Summary

IC50 5 meas. best 10.24
Ki 3 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 10.24 10.14 0.1 2
Adenosine receptor A3
CHEMBL256
 IC50 10.21 9.415 0.1 2
Adenosine receptor A3
CHEMBL256
 Ki 9.74 9.74 0.2 1
Adenosine receptor A2b
CHEMBL255
 IC50 7.27 7.27 53.9 1
Adenosine receptor A1
CHEMBL226
 Ki 5.98 5.98 1037.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 5.5 5.5 3179.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 0.057 nM 10.24 Inhibition of IBMECA-mediated human U87MG cell proliferation after 48 hrs by try... 20408530
Adenosine receptor A3 IC50 = 0.061 nM 10.21 Antagonist activity at adenosine A3 receptor in human U87MG cells assessed as in... 20408530
U-87 MG IC50 = 0.091 nM 10.04 Inhibition of Cl-IB-MECA-mediated human U87MG cell proliferation after 48 hrs by... 20408530
Adenosine receptor A3 Ki = 0.18 nM 9.74 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 20408530
Adenosine receptor A3 IC50 = 2.4 nM 8.62 Antagonist activity human recombinant adenosine A3 receptor expressed in CHO cel... 20408530
Adenosine receptor A2b IC50 = 53.9 nM 7.27 Antagonist activity human recombinant adenosine A2B receptor expressed in CHO ce... 20408530
Adenosine receptor A1 Ki = 1037.0 nM 5.98 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 20408530
Adenosine receptor A2a Ki = 3179.0 nM 5.5 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