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Compound Detail

CHEMBL378598

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CCCn1c(=O)c2nc(-c3cnn(Cc4cc(C(F)(F)F)ccc4Cl)c3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378598
Phase Preclinical
Structure Type MOL
InChI Key QUPSOSYMAZFQHU-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

494.9
MW (Da)
4.29
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.41
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 C22H22ClF3N6O2
MW 494.91
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.75

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 A3
CHEMBL256
 Ki 7.27 6.41 54.0 2
Adenosine receptor A1
CHEMBL226
 Ki 5.92 5.92 1200.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.85 5.85 1400.0 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]ZM241385 from human adenosine A2b receptor expressed in HEK ... 16759111
Adenosine receptor A2b Ki = 22.0 nM 7.66 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A3 Ki = 54.0 nM 7.27 Antagonist activity against human adenosine A3 receptor 20537438
Adenosine receptor A1 Ki = 1200.0 nM 5.92 Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells 16759111
Adenosine receptor A1 Ki = 1200.0 nM 5.92 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2a Ki = 1400.0 nM 5.85 Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK... 16759111
Adenosine receptor A2a Ki = 1400.0 nM 5.85 Antagonist activity against human adenosine A2A receptor 20537438
Adenosine receptor A3 Ki = 2800.0 nM 5.55 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16759111

Literature References

PubMed DOI Target Context # Activities
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
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