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Compound Detail

CHEMBL337073

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CCCn1c(=O)c2nc(C(C)Cc3ccccc3)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337073
Phase Preclinical
Structure Type MOL
InChI Key MFDOIDPESZOBLK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.05
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.71
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 C20H26N4O2
MW 354.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

Ki 6 meas. best 7.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.49 7.49 32.6 2
Adenosine receptor A1
CHEMBL2304404
 Ki 6.58 6.58 260.0 1
Adenosine A2 receptor
CHEMBL2094117
 Ki 6.32 6.2333 480.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 32.6 nM 7.49 Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor 2258897
Adenosine receptor A1 Ki = 32.6 nM 7.49 Binding affinity towards adenosine A1 receptor was determined using radioligand ... 8258823
Adenosine receptor A1 Ki = 260.0 nM 6.58 Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrai... 1992150
Adenosine A2 receptor Ki = 480.0 nM 6.32 Binding affinity carried out with [3H]5'-(N-ethylcarbamoyl)-adenosine in the pre... 1992150
Adenosine A2 receptor Ki = 644.0 nM 6.19 Binding of Adenosine A2 receptor in whole rat brain membrane using [3H]CHA as a ... 2258897
Adenosine A2 receptor Ki = 644.0 nM 6.19 Binding affinity towards adenosine A2 receptor was determined using radioligand ... 8258823

Literature References

PubMed DOI Target Context # Activities
2258897 10.1021/jm00174a004 Adenosine receptor A1 1
2258897 10.1021/jm00174a004 Adenosine A2 receptor 1
1992150 10.1021/jm00105a072 Adenosine receptor A1 1
1992150 10.1021/jm00105a072 Adenosine A2 receptor 1
1992150 10.1021/jm00105a072 Unchecked 1
8258823 10.1021/jm00077a004 Adenosine receptor A1 1
8258823 10.1021/jm00077a004 Adenosine A2 receptor 1
8258823 10.1021/jm00077a004 Adenosine receptors; A1 & A2 1

Data from ChEMBL 36 via Core Engine