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

CHEMBL100071

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
CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(\O)OCC)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100071
Phase Preclinical
Structure Type MOL
InChI Key FPXKPEYPNBANNM-OBGWFSINSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.88
ALogP
5
HBA
1
HBD
68.1
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 C19H23NO4
MW 329.40
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.54

Activity Summary

Ki 12 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 5.35 5.1925 4470.0 4
Adenosine receptor A1
CHEMBL318
 Ki 5.13 4.725 7410.0 4
Adenosine receptor A2a
CHEMBL302
 Ki 4.55 4.475 28400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 4470.0 nM 5.35 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A3 Ki = 7240.0 nM 5.14 Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membra... 9703464
Adenosine receptor A3 Ki = 7240.0 nM 5.14 Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... 8917655
Adenosine receptor A3 Ki = 7240.0 nM 5.14 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A1 Ki = 7410.0 nM 5.13 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A1 Ki = 25900.0 nM 4.59 Binding affinity for adenosine A1 receptor as displacement of [3H]R-PIA from rat... 9703464
Adenosine receptor A1 Ki = 25900.0 nM 4.59 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A1 Ki = 25900.0 nM 4.59 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A2a Ki = 28400.0 nM 4.55 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132
Adenosine receptor A2a Ki = 35900.0 nM 4.45 Binding affinity for adenosine A2A receptor as displacement of [3H]-CGS- 21680 f... 9703464
Adenosine receptor A2a Ki = 35900.0 nM 4.45 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A2a Ki = 35900.0 nM 4.45 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
8709132 10.1021/jm9600205 Voltage-gated L-type calcium channel 2
9703464 10.1021/jm980093j Adenosine receptor A1 1
9703464 10.1021/jm980093j Adenosine receptor A2a 1
9703464 10.1021/jm980093j Adenosine receptor A3 1
9703464 10.1021/jm980093j Unchecked 1
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