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Compound Detail

CHEMBL3327287

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CCC(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327287
Phase Preclinical
Structure Type MOL
InChI Key RNUSMVJCGOEGTO-GWIYHKIPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.98
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.31
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 C21H26N2O6
MW 402.45
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.02

Activity Summary

IC50 3 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.27 5.27 5400.0 1
MCF7
CHEMBL387
 IC50 5.15 5.15 7100.0 1
DU-145
CHEMBL613508
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 5400.0 nM 5.27 Cytotoxicity against human K562 cells by MTT assay 25127868
MCF7 IC50 = 7100.0 nM 5.15 Cytotoxicity against human MCF7 cells by MTT assay 25127868
DU-145 IC50 = 12300.0 nM 4.91 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