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Compound Detail

CHEMBL332091

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Cn1cc2c(nc(NC(=O)Nc3ccncc3)n3nc(-c4ccco4)nc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL332091
Phase Preclinical
Structure Type MOL
InChI Key KHRCLUNNZRRZTF-UHFFFAOYSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.31
ALogP
9
HBA
2
HBD
128.1
PSA (Ų)
0.50
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 C17H13N9O2
MW 375.35
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -2.02

Activity Summary

Ki 15 meas. best 11.0
IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 11.0 10.508 0.0 5
Adenosine receptor A3
CHEMBL256
 IC50 9.15 9.15 0.7 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.22 7.1575 60.0 4
Adenosine receptor A2b
CHEMBL255
 Ki 6.7 6.7 200.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.6 6.56 250.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.01 nM 11.0 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 Ki = 0.04 nM 10.4 Displacement of [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in ... 12166930
Adenosine receptor A3 Ki = 0.04 nM 10.4 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 0.04 nM 10.4 Displacement of [3H]-MRE-3008-F20 from human adenosine A3 receptor expressed in ... 22204739
Adenosine receptor A3 Ki = 0.046 nM 10.34 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HE... 16509587
Adenosine receptor A3 IC50 = 0.7 nM 9.15 Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... 22468757
Adenosine receptor A2a Ki = 60.0 nM 7.22 Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HE... 12166930
Adenosine receptor A2a Ki = 60.0 nM 7.22 Displacement of [3H]-ZM 241385 from human adenosine A2A receptor expressed in CH... 22204739
Adenosine receptor A2a Ki = 65.0 nM 7.19 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 16509587
Adenosine receptor A2a Ki = 100.0 nM 7.0 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 22468757
Adenosine receptor A2b Ki = 200.0 nM 6.7 Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 ... 12166930
Adenosine receptor A2b Ki = 200.0 nM 6.7 Displacement of [3H]-DPCPX from human adenosine A2B receptor expressed in HEK293... 22204739
Adenosine receptor A1 Ki = 250.0 nM 6.6 Displacement of [3H]DPCPX from Human Adenosine A1 receptor expressed in CHO cell... 12166930
Adenosine receptor A1 Ki = 250.0 nM 6.6 Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cel... 22204739
Adenosine receptor A1 Ki = 260.0 nM 6.58 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16509587
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757

Literature References

PubMed DOI Target Context # Activities
16509587 10.1021/jm051147+ Adenosine receptor A2b 2
22468757 10.1021/jm300087j Adenosine receptor A3 2
16509587 10.1021/jm051147+ Adenosine receptor A3 1
12166930 10.1021/jm020974x Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2b 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A3 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A2a 1
22204739 10.1016/j.bmc.2011.11.037 Adenosine receptor A1 1
16821770 10.1021/jm051112+ Adenosine receptor A3 1
16509587 10.1021/jm051147+ Adenosine receptors; A2a & A3 1
16509587 10.1021/jm051147+ Adenosine receptors; A1 & A3 1
12166930 10.1021/jm020974x Adenosine receptor A2b 1
12166930 10.1021/jm020974x Adenosine receptor A1 1
16509587 10.1021/jm051147+ Adenosine receptor A2a 1
16509587 10.1021/jm051147+ Adenosine receptor A1 1
12166930 10.1021/jm020974x Unchecked 1
12166930 10.1021/jm020974x Adenosine receptors; A2b & A3 1
12166930 10.1021/jm020974x Adenosine receptors; A2a & A3 1
12166930 10.1021/jm020974x Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine