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Compound Detail

CHEMBL5595231

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N#CCc1ccc(-c2ccccc2-c2nc(C(=O)O)c(O)c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595231
Phase Preclinical
Structure Type MOL
InChI Key DQXZBDKWVUQVCP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
2.57
ALogP
5
HBA
3
HBD
127.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13N3O4
MW 347.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 5.55
Kd 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.27 6.27 540.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 540.0 nM 6.27 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284
Unchecked IC50 = 2800.0 nM 5.55 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284

Literature References

PubMed DOI Target Context # Activities
39015284 10.1021/acsmedchemlett.3c00453 Unchecked 2

Data from ChEMBL 36 via Core Engine