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Compound Detail

CHEMBL3828401

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CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828401
Phase Preclinical
Structure Type MOL
InChI Key BOIXVSBQJYQUBQ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

510.7
MW (Da)
3.35
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H42N6O3
MW 510.68
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

Ki 4 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 6.47 6.47 338.0 1
Adenosine receptor A1
CHEMBL318
 Ki 6.46 6.46 347.0 1
Adenosine receptor A3
CHEMBL256
 Ki 6.2 6.2 633.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.18 6.18 658.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 338.0 nM 6.47 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expres... 27485602
Adenosine receptor A1 Ki = 347.0 nM 6.46 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortical membra... 27485602
Adenosine receptor A3 Ki = 633.0 nM 6.2 Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 express... 27485602
Adenosine receptor A2a Ki = 658.0 nM 6.18 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 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