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Compound Detail

CHEMBL5594260

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O=C(O)c1cn(-c2ccc(N3CCNCC3)cc2)cc(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594260
Phase Preclinical
Structure Type MOL
InChI Key QDMRKYATDZSKFZ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
0.65
ALogP
6
HBA
3
HBD
94.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O4
MW 315.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.55

Activity Summary

IC50 1 meas. best 6.33
Kd 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.33 6.33 470.0 1
Unchecked
CHEMBL612545
 Kd 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 470.0 nM 6.33 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284
Unchecked Kd = 2000.0 nM 5.7 Binding affinity to human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged E... 39015284

Literature References

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

Data from ChEMBL 36 via Core Engine