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Compound Detail

CHEMBL363956

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COc1ccc2c(ccn2C(=O)c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363956
Phase Preclinical
Structure Type MOL
InChI Key CXPQVGCOUWHQMW-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.36
ALogP
6
HBA
0
HBD
58.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO5
MW 341.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.52

Activity Summary

IC50 11 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 7.47 7.085 34.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.71 6.71 197.0 1
KB
CHEMBL398
 IC50 6.68 6.68 208.0 1
NCI-H460
CHEMBL396
 IC50 6.63 6.63 232.0 1
NUGC-3
CHEMBL614208
 IC50 6.43 6.43 368.0 1
MCF7
CHEMBL387
 IC50 6.23 6.23 590.0 1
A549
CHEMBL392
 IC50 6.17 6.17 671.0 1
MES-SA
CHEMBL614343
 IC50 5.77 5.77 1687.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
Tubulin beta-1 chain
CHEMBL1915
 IC50 5.42 5.42 3760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 34.0 nM 7.47 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
NON-PROTEIN TARGET IC50 = 197.0 nM 6.71 Growth inhibition of P-gp 170/MDR overexpressing human KB-vin10 cells after 72 h... 18588280
MKN-45 IC50 = 198.0 nM 6.7 Growth inhibition of human MKN45 cells after 72 hrs by methylene blue dye assay 18588280
KB IC50 = 208.0 nM 6.68 Growth inhibition of human KB cells after 72 hrs by methylene blue dye assay 18588280
NCI-H460 IC50 = 232.0 nM 6.63 Growth inhibition of human H460 cells after 72 hrs by methylene blue dye assay 18588280
NUGC-3 IC50 = 368.0 nM 6.43 Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... 15293996
MCF7 IC50 = 590.0 nM 6.23 Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... 15293996
A549 IC50 = 671.0 nM 6.17 Concentration required for the 50% inhibition of human lung caner (A549) cell li... 15293996
MES-SA IC50 = 1687.0 nM 5.77 Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... 15293996
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of microtubule associated protein rich tubulin polymerization 18588280
Tubulin beta-1 chain IC50 = 3760.0 nM 5.42 Inhibition of tubulin polymerization 15293996

Literature References

PubMed DOI Target Context # Activities
18588280 10.1021/jm800150d Unchecked 3
15293996 10.1021/jm049802l NUGC-3 1
15293996 10.1021/jm049802l MKN-45 1
15293996 10.1021/jm049802l MES-SA 1
15293996 10.1021/jm049802l A549 1
15293996 10.1021/jm049802l MCF7 1
15293996 10.1021/jm049802l Tubulin beta-1 chain 1
18588280 10.1021/jm800150d KB 1
18588280 10.1021/jm800150d NCI-H460 1
18588280 10.1021/jm800150d MKN-45 1
18588280 10.1021/jm800150d NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine