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Compound Detail

CHEMBL3327388

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

Basic Information

ChEMBL ID CHEMBL3327388
Phase Preclinical
Structure Type MOL
InChI Key KSNHMNQDRBNSEV-IMSPSDRLSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.62
ALogP
8
HBA
2
HBD
109.9
PSA (Ų)
0.27
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 C23H30N2O6
MW 430.50
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.01

Activity Summary

IC50 8 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 6.22 6.22 600.0 1
K562
CHEMBL385
 IC50 6.16 6.125 700.0 2
B16-F0
CHEMBL4296401
 IC50 5.52 5.22 3000.0 2
MCF7
CHEMBL387
 IC50 5.12 5.12 7500.0 2
DU-145
CHEMBL613508
 IC50 4.71 4.71 19300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 600.0 nM 6.22 Anticancer activity against human HCT-15 cells assessed as reduction in cell via... 35367708
K562 IC50 = 700.0 nM 6.16 Cytotoxicity against human K562 cells by MTT assay 25127868
K562 IC50 = 810.0 nM 6.09 Anticancer activity against human K562 cells assessed as reduction in cell viabi... 35367708
B16-F0 IC50 = 3000.0 nM 5.52 Cytotoxicity against mouse B16F0 cells assessed as reduction in cell viability a... 31961147
MCF7 IC50 = 7500.0 nM 5.12 Cytotoxicity against human MCF7 cells by MTT assay 25127868
MCF7 IC50 = 7510.0 nM 5.12 Anticancer activity against human MCF7 cells assessed as reduction in cell viabi... 35367708
B16-F0 IC50 = 12000.0 nM 4.92 Cytotoxicity against mouse B16F0 cells assessed as reduction in cell viability a... 31961147
DU-145 IC50 = 19300.0 nM 4.71 Cytotoxicity against human DU145 cells by MTT assay 25127868

Literature References

PubMed DOI Target Context # Activities
31961147 10.1021/acs.jnatprod.9b00719 B16-F0 2
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
35367708 10.1016/j.ejmech.2022.114314 K562 1
35367708 10.1016/j.ejmech.2022.114314 MCF7 1
35367708 10.1016/j.ejmech.2022.114314 HCT-15 1
35367708 10.1016/j.ejmech.2022.114314 Fibroblast 1

Data from ChEMBL 36 via Core Engine