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Compound Detail

CHEMBL404168

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CCCn1c(=O)[nH]c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404168
Phase Preclinical
Structure Type MOL
InChI Key SEKFWEUZFWPIIW-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
2.75
ALogP
6
HBA
2
HBD
101.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17F3N6O2
MW 418.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

Ki 5 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.22 8.22 6.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 8.22 8.18 6.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 6.026 nM 8.22 Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as ch... 28528302
Adenosine receptor A2b Ki = 6.0 nM 8.22 Antagonist activity at human A2B receptor 33372800
Adenosine receptor A2a Ki = 6.0 nM 8.22 Antagonist activity at adenosine A2A receptor (unknown origin) 34695776
Adenosine receptor A2b Ki = 8.0 nM 8.1 Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... 18226896
Adenosine receptor A3 Ki = 700.0 nM 6.16 Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells 18226896

Literature References

PubMed DOI Target Context # Activities
18226896 10.1016/j.bmcl.2008.01.008 Unchecked 3
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
28528302 10.1016/j.ejmech.2017.05.035 Adenosine receptor A2b 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A2b 1
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine