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Compound Detail

CHEMBL251870

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CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL251870
Phase Preclinical
Structure Type MOL
InChI Key IDMQLXNSDSLNNR-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.64
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O2
MW 460.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.79

Activity Summary

Ki 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.85 7.85 14.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.85 6.835 140.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.8 6.785 160.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.4 6.4 400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 14.0 nM 7.85 Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... 16759111
Adenosine receptor A2b Ki = 14.0 nM 7.85 Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... 18226896
Adenosine receptor A2b Ki = 14.0 nM 7.85 Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr... 18321039
Adenosine receptor A3 Ki = 140.0 nM 6.85 Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells 18226896
Adenosine receptor A3 Ki = 150.0 nM 6.82 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16759111
Adenosine receptor A1 Ki = 160.0 nM 6.8 Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes 18226896
Adenosine receptor A1 Ki = 170.0 nM 6.77 Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells 16759111
Adenosine receptor A2a Ki = 400.0 nM 6.4 Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK... 16759111
Adenosine receptor A2a Ki = 400.0 nM 6.4 Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... 18226896

Literature References

PubMed DOI Target Context # Activities
18226896 10.1016/j.bmcl.2008.01.008 Unchecked 3
18321039 10.1021/jm7014815 Unchecked 3
16759111 10.1021/jm051268+ Adenosine receptor A2b 1
16759111 10.1021/jm051268+ Adenosine receptor A1 1
16759111 10.1021/jm051268+ Adenosine receptor A2a 1
16759111 10.1021/jm051268+ Adenosine receptors; A1 & A2b 1
16759111 10.1021/jm051268+ Adenosine A2 receptor 1
16759111 10.1021/jm051268+ Adenosine receptor A3 1
16759111 10.1021/jm051268+ Adenosine receptors; A2b & A3 1
18226896 10.1016/j.bmcl.2008.01.008 Adenosine receptor A2b 1
18226896 10.1016/j.bmcl.2008.01.008 Adenosine receptor A1 1
18226896 10.1016/j.bmcl.2008.01.008 Adenosine receptor A2a 1
18226896 10.1016/j.bmcl.2008.01.008 Adenosine receptor A3 1
18321039 10.1021/jm7014815 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine