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Compound Detail

CHEMBL3787197

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CC1=C(C(=O)OC(C)C)C(c2ccco2)n2c(nc3ccccc32)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787197
Phase Preclinical
Structure Type MOL
InChI Key NYHLRBMDXQBOIB-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
3.87
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O3
MW 337.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.36

Activity Summary

Ki 8 meas. best 8.7
IC50 2 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.7 8.7 2.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 8.46 8.46 3.5 5
Adenosine receptor A1
CHEMBL226
 Ki 7.7 7.7 20.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.55 7.55 28.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.54 5.54 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.0 nM 8.7 Displacement of [3H]NECA from human A3 receptor expressed in human HeLa cell mem... 31557025
Adenosine receptor A2b Ki = 3.49 nM 8.46 Displacement of [3H]DPCPX from human Adenosine A2B receptor expressed in HEK293 ... 26824742
Adenosine receptor A2b Ki = 3.49 nM 8.46 Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human... 31557025
Adenosine receptor A2b Ki = 3.49 nM 8.46 Displacement [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cel... 32573250
Adenosine receptor A2b Ki = 3.49 nM 8.46 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 ... 33372800
Adenosine receptor A2b Ki = 3.49 nM 8.46 Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane ass... 36517209
Adenosine receptor A1 Ki = 20.0 nM 7.7 Displacement of [3H]DPCPX from human recombinant A1 receptor expressed in CHOA1 ... 31557025
Adenosine receptor A2a Ki = 28.0 nM 7.55 Displacement of [3H]ZM241385 from human recombinant A2A receptor expressed in hu... 31557025
Cytochrome P450 3A4 IC50 = 2900.0 nM 5.54 Inhibition of CYP3A4 (unknown origin) expressed in insect cell microsomes using ... 32573250
Cytochrome P450 3A4 IC50 = 2900.0 nM 5.54 Inhibition of CYP3A4 (unknown origin) using DBF as substrate preincubated for 5 ... 36517209

Literature References

PubMed DOI Target Context # Activities
26824742 10.1021/acs.jmedchem.5b01586 Adenosine receptor A2b 2
31557025 10.1021/acs.jmedchem.9b01340 Adenosine receptor A1 2
31557025 10.1021/acs.jmedchem.9b01340 Adenosine receptor A2a 2
31557025 10.1021/acs.jmedchem.9b01340 Adenosine receptor A3 2
32573250 10.1021/acs.jmedchem.0c00564 Cytochrome P450 2D6 2
32573250 10.1021/acs.jmedchem.0c00564 Adenosine receptor A2b 1
36517209 10.1021/acs.jmedchem.2c01768 Adenosine receptor A1 1
36517209 10.1021/acs.jmedchem.2c01768 Adenosine receptor A2b 1
36517209 10.1021/acs.jmedchem.2c01768 Adenosine receptor A2a 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A3 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A2b 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A1 1
33372800 10.1021/acs.jmedchem.0c01431 Adenosine receptor A2a 1
32573250 10.1021/acs.jmedchem.0c00564 Cytochrome P450 3A4 1
32573250 10.1021/acs.jmedchem.0c00564 Adenosine receptor A3 1
26824742 10.1021/acs.jmedchem.5b01586 Adenosine receptor A1 1
32573250 10.1021/acs.jmedchem.0c00564 Adenosine receptor A2a 1
32573250 10.1021/acs.jmedchem.0c00564 Adenosine receptor A1 1
31557025 10.1021/acs.jmedchem.9b01340 Adenosine receptor A2b 1
26824742 10.1021/acs.jmedchem.5b01586 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine