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Compound Detail

CHEMBL103404

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CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL103404
Phase Preclinical
Structure Type MOL
InChI Key DTTGMWBHWRMEES-QBFSEMIESA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.35
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NO4
MW 253.30
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.60

Activity Summary

Ki 9 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 5.16 4.7133 6950.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.05 4.5767 8960.0 3
Adenosine receptor A3
CHEMBL256
 Ki 4.53 4.5033 29500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 6950.0 nM 5.16 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A2a Ki = 8960.0 nM 5.05 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132
Adenosine receptor A3 Ki = 29500.0 nM 4.53 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A1 Ki = 32600.0 nM 4.49 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A3 Ki = 32300.0 nM 4.49 Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... 8917655
Adenosine receptor A1 Ki = 32600.0 nM 4.49 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A3 Ki = 32300.0 nM 4.49 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A2a Ki = 46100.0 nM 4.34 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A2a Ki = 46100.0 nM 4.34 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132

Literature References

PubMed DOI Target Context # Activities
8709132 10.1021/jm9600205 Adenosine receptor A1 2
8709132 10.1021/jm9600205 Adenosine receptor A2a 2
8709132 10.1021/jm9600205 Adenosine receptor A3 2
8917655 10.1021/jm960457c Adenosine receptor A1 1
8917655 10.1021/jm960457c Adenosine receptor A2a 1
8917655 10.1021/jm960457c Adenosine receptor A3 1
8917655 10.1021/jm960457c Unchecked 1

Data from ChEMBL 36 via Core Engine