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Compound Detail

CHEMBL4176606

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CCCOc1ccc(/N=N/c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176606
Phase Preclinical
Structure Type MOL
InChI Key VPJMPAMPFHLNQO-FMQUCBEESA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
4.62
ALogP
7
HBA
1
HBD
81.9
PSA (Ų)
0.71
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 C18H22N2O5
MW 346.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.10

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H157
CHEMBL614783
 IC50 5.7 5.7 2000.0 1
HeLa
CHEMBL399
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 9.0 hr -
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H157 IC50 = 2000.0 nM 5.7 Cytotoxicity against human NCI-H157 cells assessed as reduction in cell viabilit... 29172077
HeLa IC50 = 3000.0 nM 5.52 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 No relevant target 3
29172077 10.1016/j.ejmech.2017.11.012 HeLa 2
29172077 10.1016/j.ejmech.2017.11.012 NCI-H157 2

Data from ChEMBL 36 via Core Engine