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Compound Detail

CHEMBL3827331

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

Basic Information

ChEMBL ID CHEMBL3827331
Phase Preclinical
Structure Type MOL
InChI Key PCGDFXCJWKWRNP-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

538.7
MW (Da)
4.13
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.29
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H46N6O3
MW 538.74
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.34

Activity Summary

Ki 7 meas. best 7.1
EC50 1 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.1 7.1 80.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.96 6.96 109.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.51 6.51 310.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 6.47 6.47 335.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.26 6.26 546.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.25 6.25 566.0 1
Adenosine receptor A2b
CHEMBL2592
 Ki 5.96 5.96 1100.0 1
Adenosine receptor A1
CHEMBL226
 Ki 5.81 5.81 1550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 80.0 nM 7.1 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra... 27485602
Adenosine receptor A2b Ki = 109.0 nM 6.96 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expres... 27485602
Adenosine receptor A3 Ki = 310.0 nM 6.51 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 express... 27485602
Adenosine receptor A2b EC50 = 335.0 nM 6.47 Antagonist activity at human adenosine receptor A2b expressed in CHO cell membra... 27485602
Adenosine receptor A2a Ki = 546.0 nM 6.26 Displacement of [3H]MSX2 from recombinant human adenosine receptor A2a expressed... 27485602
Adenosine receptor A2a Ki = 566.0 nM 6.25 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 27485602
Adenosine receptor A2b Ki = 1100.0 nM 5.96 Displacement of [3H]PSB-603 from recombinant rat adenosine receptor A2b expresse... 27485602
Adenosine receptor A1 Ki = 1550.0 nM 5.81 Displacement of [3H]CCPA from recombinant human adenosine receptor A1 expressed ... 27485602

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 6
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 A3 4
27485602 10.1016/j.bmc.2016.07.028 Unchecked 3
27485602 10.1016/j.bmc.2016.07.028 No relevant target 1

Data from ChEMBL 36 via Core Engine