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Compound Detail

CHEMBL4530654

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Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccccc2F)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530654
Phase Preclinical
Structure Type MOL
InChI Key UNBOKCUCNILRSY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.37
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20FN5O2
MW 357.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

Ki 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 42000.0 nM 4.38 Displacement of [3H]CCPA from rat adenosine A2a receptor 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 A2a 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 Amine oxidase [flavin-containing] B 2

Data from ChEMBL 36 via Core Engine