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Compound Detail

CHEMBL123705

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CCCCc1nc2[nH]cnc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123705
Phase Preclinical
Structure Type MOL
InChI Key IOICVMMVGWPRCC-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.3
MW (Da)
4.03
ALogP
5
HBA
1
HBD
71.8
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 C17H15F3N6
MW 360.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

Ki 6 meas. best 9.21
IC50 4 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 IC50 9.21 9.21 0.6 4
Adenosine receptor A3
CHEMBL256
 Ki 9.21 9.0833 0.6 3
Adenosine receptor A1
CHEMBL226
 Ki 8.4 8.4 4.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 8.22 8.22 6.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 IC50 = 0.61 nM 9.21 Binding affinity for human adenosine A3 receptor expressed in HEK293 cells 15109629
Adenosine receptor A3 IC50 = 0.61 nM 9.21 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor ex... 15203160
Adenosine receptor A3 IC50 = 0.61 nM 9.21 Displacement of [3H]CGS-21680 from human Adenosine A3 receptor expressed in HEK2... 12166943
Adenosine receptor A3 IC50 = 0.61 nM 9.21 Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... 22468757
Adenosine receptor A3 Ki = 0.61 nM 9.21 Displacement of [125I]I-AB-MECA from recombinant human adenosine A3 receptor exp... 26356532
Adenosine receptor A3 Ki = 0.95 nM 9.02 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... 12166943
Adenosine receptor A3 Ki = 0.95 nM 9.02 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A1 Ki = 4.0 nM 8.4 Inhibition of [3H]DPCPX binding to human Adenosine A1 receptor expressed in CHO ... 12166943
Adenosine receptor A2b Ki = 6.0 nM 8.22 Inhibition of [3H]DPCPX binding to human Adenosine A2B receptor expressed in HEK... 12166943
Adenosine receptor A2a Ki = 31.0 nM 7.51 Inhibition of [3H]CGS-21680 binding to human Adenosine A2a receptor expressed in... 12166943

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
12166943 10.1021/jm010570p Adenosine receptors; A2a & A3 2
15203160 10.1016/j.bmcl.2004.04.099 Monkey 2
12166943 10.1021/jm010570p Adenosine receptor A2a 2
12166943 10.1021/jm010570p Adenosine receptor A3 2
26356532 10.1021/acs.jmedchem.5b00828 Adenosine receptor A3 1
15203147 10.1016/j.bmcl.2004.05.007 No relevant target 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Unchecked 1
12166943 10.1021/jm010570p Adenosine receptors; A2b & A3 1
12166943 10.1021/jm010570p Adenosine receptors; A1 & A3 1
12166943 10.1021/jm010570p Adenosine receptor A2b 1
12166943 10.1021/jm010570p Adenosine receptor A1 1
15203160 10.1016/j.bmcl.2004.04.099 Adenosine receptor A3 1
15203160 10.1016/j.bmcl.2004.04.099 Adenosine receptor A2b 1
15203160 10.1016/j.bmcl.2004.04.099 Adenosine receptor A2a 1
15203160 10.1016/j.bmcl.2004.04.099 Adenosine receptor A1 1
15109629 10.1016/j.bmcl.2004.03.010 Adenosine receptors; A2a & A3 1
15109629 10.1016/j.bmcl.2004.03.010 Adenosine receptor A3 1
15109629 10.1016/j.bmcl.2004.03.010 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine