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Compound Detail

CHEMBL5594490

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O=C(O)c1nc(-c2ccc(N3CCNCC3)cc2)[nH]c(=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594490
Phase Preclinical
Structure Type MOL
InChI Key NIFXVNBKAXATDG-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
0.25
ALogP
6
HBA
4
HBD
118.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O4
MW 316.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.79

Activity Summary

IC50 1 meas. best 5.92
Kd 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 Kd 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of human Avi-tagged MUS81 (246 to 551 residues)/2x8His-tagged EME1 (2... 39015284
Unchecked Kd = 2100.0 nM 5.68 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