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Compound Detail

CHEMBL118923

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

Basic Information

ChEMBL ID CHEMBL118923
Phase Preclinical
Structure Type MOL
InChI Key VMRFIOVYQIWKEF-UHFFFAOYSA-N
Parent Compound CHEMBL332091
Active Moiety CHEMBL332091
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
19
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 C17H14ClN9O2
MW 411.81
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -2.02

Activity Summary

Ki 13 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 10.95 0.0 3
Adenosine receptor A3
CHEMBL256
 IC50 9.15 9.15 0.7 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.01 7.01 97.6 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.0 6.9867 100.0 3
Adenosine receptor A1
CHEMBL318
 Ki 6.65 6.65 226.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.6 6.6 250.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.4567 350.0 3

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 [3H]-MRE 3008-F20 from Human Adenosine A3 receptor expressed in ... 12166930
Adenosine receptor A3 Ki = 0.01 nM 11.0 Displacement of [3H]MRE-3008-F20 from human adenosine A3 receptor expressed in C... 22568637
Adenosine receptor A3 Ki = 0.014 nM 10.85 Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HE... 16509587
Adenosine receptor A3 IC50 = 0.7 nM 9.15 Inhibitory activity against Human Adenosine A3 receptor expressed in CHO cells 12166930
Adenosine receptor A2a Ki = 97.6 nM 7.01 Binding affinity against rat adenosine A2A receptor in RBL-2H3 cells 12166930
Adenosine receptor A2a Ki = 100.0 nM 7.0 Displacement of [3H]-ZM 241385 from Human Adenosine A2a receptor expressed in HE... 12166930
Adenosine receptor A2a Ki = 100.0 nM 7.0 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO ... 22568637
Adenosine receptor A2a Ki = 110.0 nM 6.96 Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK... 16509587
Adenosine receptor A1 Ki = 226.0 nM 6.65 Binding affinity against rat adenosine A1 receptor in RBL-2H3 cells 12166930
Adenosine receptor A2b Ki = 250.0 nM 6.6 Displacement of [3H]DPCPX from Human Adenosine A2B receptor expressed in HEK293 ... 12166930
Adenosine receptor A2b Ki = 250.0 nM 6.6 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 22568637
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from Human Adenosine A1 receptor expressed in CHO cell... 12166930
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 22568637
Adenosine receptor A1 Ki = 355.0 nM 6.45 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16509587

Literature References

PubMed DOI Target Context # Activities
12166930 10.1021/jm020974x Adenosine receptor A3 5
12166930 10.1021/jm020974x Adenosine receptor A2a 2
12166930 10.1021/jm020974x Adenosine receptor A1 2
16509587 10.1021/jm051147+ Adenosine receptor A2b 2
22568637 10.1021/jm300323t No relevant target 1
22568637 10.1021/jm300323t Adenosine receptor A2b 1
22568637 10.1021/jm300323t Adenosine receptor A3 1
22568637 10.1021/jm300323t Adenosine receptor A2a 1
22568637 10.1021/jm300323t Adenosine receptor A1 1
16509587 10.1021/jm051147+ Adenosine receptors; A2a & A3 1
16509587 10.1021/jm051147+ Adenosine receptors; A1 & A3 1
16509587 10.1021/jm051147+ Adenosine receptor A3 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
12166930 10.1021/jm020974x Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine