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Compound Detail

CHEMBL254725

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CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254725
Phase Preclinical
Structure Type MOL
InChI Key IWZAITCKZZQXCV-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.62
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.52
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 C21H24N6O2
MW 392.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 7.96 7.96 11.0 2
Adenosine receptor A1
CHEMBL226
 Ki 7.12 7.12 76.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.77 6.77 170.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.54 6.54 290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 11.0 nM 7.96 Displacement of [3H]ZM241385 from human adenosine A2b receptor expressed in HEK ... 16759111
Adenosine receptor A2b Ki = 11.0 nM 7.96 Displacement of [3H]-ZM241385 from human A2B receptor expressed in HEK293 cell m... 18226896
Adenosine receptor A1 Ki = 76.0 nM 7.12 Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells 16759111
Adenosine receptor A1 Ki = 76.0 nM 7.12 Displacement of [3H]-CPX from human A1 receptor expressed in CHO cell membranes 18226896
Adenosine receptor A3 Ki = 170.0 nM 6.77 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16759111
Adenosine receptor A3 Ki = 170.0 nM 6.77 Displacement of [125I]-AB-MECA from human A3 receptor expressed in CHO cells 18226896
Adenosine receptor A2a Ki = 290.0 nM 6.54 Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK... 16759111
Adenosine receptor A2a Ki = 290.0 nM 6.54 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
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

Data from ChEMBL 36 via Core Engine