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Compound Detail

CHEMBL265096

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CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1C#Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL265096
Phase Preclinical
Structure Type MOL
InChI Key MOUCZLGFFQYULK-KDJFERLWSA-N

Known Names

MRS-1334
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
1
Known Names

Molecular Properties

522.6
MW (Da)
6.00
ALogP
7
HBA
1
HBD
111.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N2O6
MW 522.56
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.78

Activity Summary

Ki 6 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.57 8.57 2.7 3
Adenosine receptor A3
CHEMBL3360
 Ki 5.42 5.42 3850.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 2.69 nM 8.57 Displacement of [125I]AB-MECA from adenosine A3 receptor from HEK293 cell membra... 9703464
Adenosine receptor A3 Ki = 2.69 nM 8.57 Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor. 9258367
Adenosine receptor A3 Ki = 2.69 nM 8.57 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 Ki = 3850.0 nM 5.42 Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor in C... 9258367
Adenosine receptor A3 Ki = 3850.0 nM 5.42 Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed i... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 3
9258367 10.1021/jm970091j Adenosine receptor A3 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
9667972 10.1021/jm980094b Adenosine receptor A1 1
9667972 10.1021/jm980094b Adenosine receptor A2a 1
9667972 10.1021/jm980094b Adenosine receptor A3 1
9258367 10.1021/jm970091j Adenosine receptor A1 1
9258367 10.1021/jm970091j Adenosine receptor A2a 1
9258367 10.1021/jm970091j Unchecked 1
9258367 10.1021/jm970091j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A2a and A3 1
22468757 10.1021/jm300087j Unchecked 1

Data from ChEMBL 36 via Core Engine