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Compound Detail

CHEMBL3937413

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Nc1nc(NCCN2CCC(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3937413
Phase Preclinical
Structure Type MOL
InChI Key WUOOFKSGLYZAKD-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.65
ALogP
9
HBA
2
HBD
110.4
PSA (Ų)
0.50
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 C21H24N8O
MW 404.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.78

Activity Summary

Kd 7 meas. best 8.34
Ki 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
Adenosine receptor A2a
CHEMBL251
 Ki 8.42 8.42 3.8 1
Adenosine receptor A2a
CHEMBL251
 Kd 8.34 7.8643 4.5 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.1 nM 8.96 Displacement of [3H]-ZM241385 from human adenosine receptor A2a StaR2-bRIL mutan... 27312113
Adenosine receptor A2a Ki = 3.8 nM 8.42 Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expres... 27312113
Adenosine receptor A2a Kd = 4.53 nM 8.34 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 7.63 nM 8.12 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 = 11.5 nM 7.94 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 21.9 nM 7.66 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 28.2 nM 7.55 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 45.1 nM 7.35 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -

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

Data from ChEMBL 36 via Core Engine