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Compound Detail

CHEMBL4554404

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COc1ccccc1CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4554404
Phase Preclinical
Structure Type MOL
InChI Key XKKPCLVLUQETPF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
0.46
ALogP
8
HBA
0
HBD
74.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O3
MW 341.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 1 meas.
Ki 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 6.11 6.11 784.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 784.0 nM 6.11 Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed... 30808606

Literature References

PubMed DOI Target Context # Activities
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A1 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2b 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A3 2
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] A 2
30808606 10.1016/j.bmc.2019.02.004 Adenosine receptor A2a 1
30808606 10.1016/j.bmc.2019.02.004 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine