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

CHEMBL308499

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
CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308499
Phase Preclinical
Structure Type MOL
InChI Key RWNRBPFXDDCJTH-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
1.56
ALogP
8
HBA
1
HBD
113.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N6O4S
MW 476.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

Ki 8 meas. best 7.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.86 7.86 13.9 2
Adenosine A2 receptor
CHEMBL2094117
 Ki 7.81 7.695 15.5 4
Adenosine receptor A1
CHEMBL2304404
 Ki 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 13.9 nM 7.86 Binding affinity towards adenosine A1 receptor in rat cortical membranes using N... 1501234
Adenosine receptor A1 Ki = 13.9 nM 7.86 Inhibition of N6-[3H]cyclohexyladenosine binding to adenosine A1 receptor from r... 1613758
Adenosine A2 receptor Ki = 15.5 nM 7.81 Binding affinity towards adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 15.5 nM 7.81 Inhibition of N-[3H]-ethyladenosin-5''-uronamide binding to adenosine A2 recepto... 1613758
Adenosine A2 receptor Ki = 26.0 nM 7.58 Binding affinity against adenosine A2 receptor in rat striatal membranes using N... 1501234
Adenosine A2 receptor Ki = 26.0 nM 7.58 Binding affinity against adenosine A2 receptor from rat striatal membranes, usin... 1613758
Adenosine receptor A1 Ki = 140.0 nM 6.85 Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes... 1501234
Adenosine receptor A1 Ki = 140.0 nM 6.85 Binding affinity against adenosine A1 receptor from guinea pig forebrain membran... 1613758

Literature References

PubMed DOI Target Context # Activities
1501234 10.1021/jm00094a022 Rattus norvegicus 14
1501234 10.1021/jm00094a022 Adenosine receptor A1 2
1501234 10.1021/jm00094a022 Adenosine A2 receptor 2
1613758 10.1021/jm00090a027 Adenosine receptor A1 2
1613758 10.1021/jm00090a027 Adenosine A2 receptor 2
1501234 10.1021/jm00094a022 Adenosine receptors; A1 & A2 1
1613758 10.1021/jm00090a027 Unchecked 1

Data from ChEMBL 36 via Core Engine