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Compound Detail

CHEMBL4459363

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COc1ccc(NC(=O)NCc2ccc(O)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4459363
Phase Preclinical
Structure Type MOL
InChI Key MLUHKINESCPZEC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

302.3
MW (Da)
2.73
ALogP
4
HBA
3
HBD
79.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N2O4
MW 302.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.88

Activity Summary

IC50 2 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-MEL-25
CHEMBL612706
 IC50 4.04 4.04 91800.0 1
A2058
CHEMBL613503
 IC50 4.03 4.03 92540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-MEL-25 IC50 = 91800.0 nM 4.04 Cytotoxicity against human SK-MEL-25 cells assessed as decrease in cell viabilit... 31104785
A2058 IC50 = 92540.0 nM 4.03 Cytotoxicity against human A2058 cells assessed as decrease in cell viability in... 31104785

Literature References

PubMed DOI Target Context # Activities
31104785 10.1016/j.bmc.2019.05.020 Unchecked 2
31104785 10.1016/j.bmc.2019.05.020 HeLa 1
31104785 10.1016/j.bmc.2019.05.020 MCF7 1
31104785 10.1016/j.bmc.2019.05.020 U-87 MG 1
31104785 10.1016/j.bmc.2019.05.020 B16-F10 1
31104785 10.1016/j.bmc.2019.05.020 SK-MEL-25 1
31104785 10.1016/j.bmc.2019.05.020 A2058 1

Data from ChEMBL 36 via Core Engine