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

CHEMBL2112411

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(C)NC(C)=C(C(=O)OC)C1/C=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112411
Phase Preclinical
Structure Type MOL
InChI Key VQXLUBCLKVWIJN-VAWYXSNFSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.20
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.83
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 C20H23NO4
MW 341.41
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.18

Activity Summary

Ki 8 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 6.17 6.17 670.0 2
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 6.16 6.16 694.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 4.92 4.92 12100.0 1
Adenosine receptor A1
CHEMBL318
 Ki 4.79 4.79 16100.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 4.31 4.31 49300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 670.0 nM 6.17 Binding affinity against cloned human adenosine A3 receptor by radioligand bindi... 8917655
Adenosine receptor A3 Ki = 670.0 nM 6.17 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Voltage-gated L-type calcium channel Ki = 694.0 nM 6.16 Inhibition of [3H]-isradipine binding to L-type [Ca2+] channel of rat brain memb... 8709132
Adenosine receptor A3 Ki = 12100.0 nM 4.92 Binding affinity against rat Adenosine A3 receptor from CHO cells 8709132
Adenosine receptor A1 Ki = 16100.0 nM 4.79 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A1 Ki = 16100.0 nM 4.79 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A2a Ki = 49300.0 nM 4.31 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A2a Ki = 49300.0 nM 4.31 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 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
8709132 10.1021/jm9600205 Adenosine receptor A1 1
8709132 10.1021/jm9600205 Adenosine receptor A2a 1
8709132 10.1021/jm9600205 Voltage-gated L-type calcium channel 1
8709132 10.1021/jm9600205 Unchecked 1
8709132 10.1021/jm9600205 Adenosine receptors; A1 & A3 1
8709132 10.1021/jm9600205 Adenosine receptor A2a and A3 1

Data from ChEMBL 36 via Core Engine