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Compound Detail

CHEMBL5595635

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O=C(O)c1[nH]c(-c2ccc(-c3ccccc3)cc2)cc(=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595635
Phase Preclinical
Structure Type MOL
InChI Key LEIMFQURFUAIGF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

307.3
MW (Da)
3.11
ALogP
3
HBA
3
HBD
90.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13NO4
MW 307.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.96
Kd 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.37 6.37 430.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 430.0 nM 6.37 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284
Unchecked IC50 = 1100.0 nM 5.96 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