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Compound Detail

CHEMBL4168744

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COc1cc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc(/C=N/O)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168744
Phase Preclinical
Structure Type MOL
InChI Key URBSOXMIRPHENM-ZQFMUDRWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.95
ALogP
9
HBA
1
HBD
103.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3O6
MW 375.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.64 4.54 23000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 23000.0 nM 4.64 Cytotoxicity in human HeLa cells assessed as reduction in cell viability after 4... 29172077
HeLa IC50 = 36000.0 nM 4.44 Cytotoxicity against human HeLa cells assessed as reduction in cell viability ir... 29172077

Literature References

PubMed DOI Target Context # Activities
29172077 10.1016/j.ejmech.2017.11.012 HeLa 2
29172077 10.1016/j.ejmech.2017.11.012 NCI-H157 2
29172077 10.1016/j.ejmech.2017.11.012 ADMET 1

Data from ChEMBL 36 via Core Engine