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Compound Detail

CHEMBL3327285

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COc1cc([C@@H](CC=C(C)C)OC(=O)C(C)C)c(OC)c2c1/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327285
Phase Preclinical
Structure Type MOL
InChI Key LCJPUHSLGRFKIE-KEYMIGNBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.23
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N2O6
MW 416.47
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.07

Activity Summary

IC50 3 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 5.31 5.31 4900.0 1
DU-145
CHEMBL613508
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 3300.0 nM 5.48 Cytotoxicity against human K562 cells by MTT assay 25127868
MCF7 IC50 = 4900.0 nM 5.31 Cytotoxicity against human MCF7 cells by MTT assay 25127868
DU-145 IC50 = 10200.0 nM 4.99 Cytotoxicity against human DU145 cells by MTT assay 25127868

Literature References

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