Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3934661

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN1CCN(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3934661
Phase Preclinical
Structure Type MOL
InChI Key NLHRMBTYEDTOKC-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
0.02
ALogP
10
HBA
2
HBD
113.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21N9O
MW 343.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.17

Activity Summary

Kd 7 meas. best 7.74
Ki 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.75 7.75 18.0 1
Adenosine receptor A2a
CHEMBL251
 Kd 7.74 7.06 18.2 7
Adenosine receptor A2a
CHEMBL251
 Ki 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 18.0 nM 7.75 Displacement of [3H]-ZM241385 from human adenosine receptor A2a StaR2-bRIL mutan... 27312113
Adenosine receptor A2a Kd = 18.25 nM 7.74 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Ki = 31.0 nM 7.51 Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expres... 27312113
Adenosine receptor A2a Kd = 34.3 nM 7.46 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 52.0 nM 7.28 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 99.4 nM 7.0 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 127.0 nM 6.9 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 236.0 nM 6.63 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2a Kd = 389.0 nM 6.41 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 4
27312113 10.1021/acs.jmedchem.6b00653 Unchecked 4

Data from ChEMBL 36 via Core Engine