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Compound Detail

CHEMBL3327294

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COc1ccc(C(=O)O[C@H](CC=C(C)C)c2cc(OC)c3c(c2OC)/C(=N/O)C=C/C3=N\O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327294
Phase Preclinical
Structure Type MOL
InChI Key JPLKEVYBFRJERS-IFBMOGEOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
4.89
ALogP
9
HBA
2
HBD
119.2
PSA (Ų)
0.24
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 C26H28N2O7
MW 480.52
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.64

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.6 5.6 2500.0 1
MCF7
CHEMBL387
 IC50 5.2 5.2 6300.0 1
DU-145
CHEMBL613508
 IC50 4.79 4.79 16300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2500.0 nM 5.6 Cytotoxicity against human K562 cells by MTT assay 25127868
MCF7 IC50 = 6300.0 nM 5.2 Cytotoxicity against human MCF7 cells by MTT assay 25127868
DU-145 IC50 = 16300.0 nM 4.79 Cytotoxicity against human DU145 cells by MTT assay 25127868

Literature References

PubMed DOI Target Context # Activities
25127868 10.1016/j.bmcl.2014.07.012 DU-145 1
25127868 10.1016/j.bmcl.2014.07.012 MCF7 1
25127868 10.1016/j.bmcl.2014.07.012 K562 1
25127868 10.1016/j.bmcl.2014.07.012 ADMET 1

Data from ChEMBL 36 via Core Engine