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Compound Detail

CHEMBL411452

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CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL411452
Phase Preclinical
Structure Type MOL
InChI Key UVHMEKJMMZTAPE-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

458.4
MW (Da)
3.25
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21F3N6O2
MW 458.44
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.79

Activity Summary

Ki 8 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.66 7.66 22.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.66 6.66 218.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.57 6.57 272.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.49 6.49 326.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 22.0 nM 7.66 Displacement of [3H]ZM-241385 from human recombinant adenosine A2B receptor expr... 18321039
Adenosine receptor A2b Ki = 22.0 nM 7.66 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A1 Ki = 218.0 nM 6.66 Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed i... 18321039
Adenosine receptor A1 Ki = 218.0 nM 6.66 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2a Ki = 272.0 nM 6.57 Displacement of [3H]ZM-241385 from human recombinant adenosine A2A receptor expr... 18321039
Adenosine receptor A2a Ki = 272.0 nM 6.57 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A3 Ki = 326.0 nM 6.49 Displacement of [125I]ABMECA from human recombinant adenosine A3 receptor expres... 18321039
Adenosine receptor A3 Ki = 326.0 nM 6.49 Antagonist activity against human adenosine A3 receptor 20537438

Literature References

PubMed DOI Target Context # Activities
18321039 10.1021/jm7014815 Unchecked 3
18321039 10.1021/jm7014815 Adenosine receptor A2b 1
18321039 10.1021/jm7014815 Adenosine receptor A1 1
18321039 10.1021/jm7014815 Adenosine receptor A2a 1
18321039 10.1021/jm7014815 Adenosine receptor A3 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine