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Compound Detail

CHEMBL4071130

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O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071130
Phase Preclinical
Structure Type MOL
InChI Key UAXHPUSKEWEOAP-DJKKODMXSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

338.3
MW (Da)
2.43
ALogP
6
HBA
5
HBD
122.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O5
MW 338.32
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.61

Activity Summary

IC50 6 meas. best 6.52
Kd 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.52 5.96 300.0 4
MUS81-ECE1
CHEMBL5465380
 IC50 6.25 6.25 560.0 1
MUS81-ECE2
CHEMBL5465381
 Kd 6.22 6.22 605.0 1
MUS81-ECE1
CHEMBL5465380
 Kd 6.21 6.21 611.0 1
MUS81-ECE2
CHEMBL5465381
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 300.0 nM 6.52 Inhibition of full-length native sheep brain dynamin 1 assessed as reduction in ... -
Unchecked IC50 = 310.0 nM 6.51 Inhibition of full-length native sheep brain dynamin 1 assessed as reduction in ... -
MUS81-ECE1 IC50 = 560.0 nM 6.25 Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3... 37352577
MUS81-ECE2 Kd = 605.0 nM 6.22 Binding affinity to human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL... 37352577
MUS81-ECE1 Kd = 611.0 nM 6.21 Binding affinity to human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL... 37352577
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of full-length native sheep brain dynamin 1 assessed as reduction in ... -
MUS81-ECE2 IC50 = 2900.0 nM 5.54 Inhibition of human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL21(DE3... 37352577
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of clathrin-mediated endocytosis in human U2OS cells assessed as redu... 37593570

Literature References

PubMed DOI Target Context # Activities
37352577 10.1016/j.bmc.2023.117383 MUS81-ECE1 8
37352577 10.1016/j.bmc.2023.117383 MUS81-ECE2 7
37352577 10.1016/j.bmc.2023.117383 Unchecked 2
37352577 10.1016/j.bmc.2023.117383 MDA-MB-231 2
37352577 10.1016/j.bmc.2023.117383 HeLa 2
37352577 10.1016/j.bmc.2023.117383 HepG2 2
29385334 10.1021/acs.jmedchem.7b01710 Mus musculus 1
37593570 10.1039/d2md00371f Unchecked 1
38845361 10.1021/acs.jmedchem.4c00320 Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI 1

Data from ChEMBL 36 via Core Engine