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Compound Detail

CHEMBL315984

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CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)OCC)C1/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315984
Phase Preclinical
Structure Type MOL
InChI Key KATXVTYZSYJWKY-AFDOQIGGSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.57
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO4
MW 417.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.29

Activity Summary

Ki 13 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.97 6.9675 108.0 4
Adenosine receptor A3
CHEMBL3360
 Ki 5.38 5.38 4160.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.32 5.32 4770.0 4
Adenosine receptor A1
CHEMBL318
 Ki 5.23 5.23 5930.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 108.0 nM 6.97 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. 9258367
Adenosine receptor A3 Ki = 108.0 nM 6.97 Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed ... 8917655
Adenosine receptor A3 Ki = 108.0 nM 6.97 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A3 Ki = 110.0 nM 6.96 Displacement of [125 I]AB-MECA from Adenosine A3 receptor expressed in HEK cells 10447949
Adenosine receptor A3 Ki = 4160.0 nM 5.38 Binding affinity against rat Adenosine A3 receptor from CHO cells 8709132
Adenosine receptor A2a Ki = 4770.0 nM 5.32 Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in ra... 9258367
Adenosine receptor A2a Ki = 4770.0 nM 5.32 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A2a Ki = 4770.0 nM 5.32 Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membra... 10447949
Adenosine receptor A2a Ki = 4770.0 nM 5.32 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132
Adenosine receptor A1 Ki = 5930.0 nM 5.23 Displacement of specific [3H](R)-PIA binding at adenosine A1 receptor from rat b... 9258367
Adenosine receptor A1 Ki = 5930.0 nM 5.23 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A1 Ki = 5930.0 nM 5.23 Displacement of [3H]-R-PIA from adenosine A1 receptor of rat brain membrane 10447949
Adenosine receptor A1 Ki = 5930.0 nM 5.23 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132

Literature References

PubMed DOI Target Context # Activities
8709132 10.1021/jm9600205 Adenosine receptor A3 2
8917655 10.1021/jm960457c Adenosine receptor A3 1
8709132 10.1021/jm9600205 Adenosine receptor A2a and A3 1
8709132 10.1021/jm9600205 Unchecked 1
8709132 10.1021/jm9600205 Voltage-gated L-type calcium channel 1
8709132 10.1021/jm9600205 Adenosine receptor A2a 1
8709132 10.1021/jm9600205 Adenosine receptor A1 1
10447949 10.1021/jm980688e Adenosine receptor A3 1
10447949 10.1021/jm980688e Adenosine receptor A2a 1
10447949 10.1021/jm980688e Adenosine receptor A1 1
8917655 10.1021/jm960457c Unchecked 1
9703464 10.1021/jm980093j Adenosine receptor A1 1
8917655 10.1021/jm960457c Adenosine receptor A2a 1
8917655 10.1021/jm960457c Adenosine receptor A1 1
9258367 10.1021/jm970091j Unchecked 1
9258367 10.1021/jm970091j Adenosine receptor A3 1
9258367 10.1021/jm970091j Adenosine receptor A2a 1
9258367 10.1021/jm970091j Adenosine receptor A1 1
9703464 10.1021/jm980093j Unchecked 1
9703464 10.1021/jm980093j Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine