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Compound Detail

CHEMBL3827973

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Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827973
Phase Preclinical
Structure Type MOL
InChI Key ZJERWSOGIMARLB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
0.20
ALogP
8
HBA
1
HBD
85.3
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 C18H21N5O3
MW 355.40
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.22 5.22 6040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 6040.0 nM 5.22 Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measur... 27658798

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 3
27658798 10.1016/j.bmc.2016.09.003 No relevant target 3
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] B 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A1 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2b 2
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A3 2
27658798 10.1016/j.bmc.2016.09.003 Amine oxidase [flavin-containing] A 1
27658798 10.1016/j.bmc.2016.09.003 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine