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Compound Detail

CHEMBL184061

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Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL184061
Phase Preclinical
Structure Type MOL
InChI Key NJQVZARFMYPNOT-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
1.87
ALogP
10
HBA
2
HBD
113.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21F2N9O
MW 441.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.34

Activity Summary

Kd 7 meas. best 9.57
Ki 4 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Kd 9.57 9.1529 0.3 7
Adenosine receptor A2a
CHEMBL251
 Ki 9.48 9.48 0.3 1
Unchecked
CHEMBL612545
 Ki 9.46 9.46 0.3 1
Adenosine receptor A2a
CHEMBL302
 Ki 8.15 8.15 7.1 1
Adenosine receptor A1
CHEMBL318
 Ki 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Kd = 0.271 nM 9.57 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Ki = 0.33 nM 9.48 Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expres... 27312113
Unchecked Ki = 0.35 nM 9.46 Displacement of [3H]-ZM241385 from human adenosine receptor A2a StaR2-bRIL mutan... 27312113
Adenosine receptor A2a Kd = 0.381 nM 9.42 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 0.391 nM 9.41 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 0.528 nM 9.28 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 0.679 nM 9.17 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 1.64 nM 8.79 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 3.69 nM 8.43 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Ki = 7.1 nM 8.15 Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 a... 15341934
Adenosine receptor A1 Ki = 1100.0 nM 5.96 Binding affinity against Adenosine A1 receptor from rat cerebral cortex was dete... 15341934

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 21
27312113 10.1021/acs.jmedchem.6b00653 Adenosine receptor A2a 7
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
15341934 10.1016/j.bmcl.2004.07.048 Mus musculus 1

Data from ChEMBL 36 via Core Engine