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Compound Detail

CHEMBL187810

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Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187810
Phase Preclinical
Structure Type MOL
InChI Key ATLUGIZVRICDDK-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
1.99
ALogP
10
HBA
2
HBD
113.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N9O
MW 419.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.04

Activity Summary

Kd 7 meas. best 8.24
Ki 3 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 Ki 8.82 8.82 1.5 1
Adenosine receptor A2a
CHEMBL251
 Kd 8.24 7.8043 5.8 7
Adenosine receptor A2a
CHEMBL302
 Ki 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 1.3 nM 8.89 Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expres... 27312113
Unchecked Ki = 1.5 nM 8.82 Displacement of [3H]-ZM241385 from human adenosine receptor A2a StaR2-bRIL mutan... 27312113
Adenosine receptor A2a Kd = 5.78 nM 8.24 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 8.22 nM 8.09 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 9.74 nM 8.01 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 13.0 nM 7.89 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 21.7 nM 7.66 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 34.9 nM 7.46 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 52.5 nM 7.28 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Ki = 190.0 nM 6.72 Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 a... 15341934

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 21
27312113 10.1021/acs.jmedchem.6b00653 Adenosine receptor A2a 4
27312113 10.1021/acs.jmedchem.6b00653 Unchecked 4
15341934 10.1016/j.bmcl.2004.07.048 Adenosine receptor A2a 1
15341934 10.1016/j.bmcl.2004.07.048 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine