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Compound Detail

CHEMBL3828002

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CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CCCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828002
Phase Preclinical
Structure Type MOL
InChI Key ATEZNJKGGIGILM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
3.12
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33N5O3
MW 439.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.96

Activity Summary

Ki 4 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.88 6.88 131.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.74 6.74 184.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.29 6.29 518.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.21 6.21 619.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 131.0 nM 6.88 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expres... 27485602
Adenosine receptor A1 Ki = 184.0 nM 6.74 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra... 27485602
Adenosine receptor A2a Ki = 518.0 nM 6.29 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 27485602
Adenosine receptor A3 Ki = 619.0 nM 6.21 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 express... 27485602

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 4
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 4

Data from ChEMBL 36 via Core Engine