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Compound Detail

CHEMBL188418

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COc1cc(C(=O)c2c[nH]c3cccc(OC)c23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188418
Phase Preclinical
Structure Type MOL
InChI Key HAEDBUQFTZLLGP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
3.43
ALogP
5
HBA
1
HBD
69.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
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 0.03

Activity Summary

IC50 5 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.31 6.31 487.0 1
NUGC-3
CHEMBL614208
 IC50 5.47 5.47 3359.0 1
A549
CHEMBL392
 IC50 5.19 5.19 6499.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9057.0 1
MES-SA
CHEMBL614343
 IC50 5.03 5.03 9393.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 487.0 nM 6.31 Concentration required for the 50% inhibition of human stomach cancer (MKN45) ce... 15293996
NUGC-3 IC50 = 3359.0 nM 5.47 Concentration required for the 50% inhibition of human stomach cancer (NUGC3) ce... 15293996
A549 IC50 = 6499.0 nM 5.19 Concentration required for the 50% inhibition of human lung caner (A549) cell li... 15293996
MCF7 IC50 = 9057.0 nM 5.04 Concentration required for the 50% inhibition of human breast cancer (MCF-7) cel... 15293996
MES-SA IC50 = 9393.0 nM 5.03 Concentration required for the 50% inhibition of human uterine cancer (MESSA) ce... 15293996

Literature References

PubMed DOI Target Context # Activities
31302589 10.1016/j.ejmech.2019.06.066 NCI-H460 2
31302589 10.1016/j.ejmech.2019.06.066 Unchecked 2
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
31302589 10.1016/j.ejmech.2019.06.066 Broad substrate specificity ATP-binding cassette transporter ABCG2 1

Data from ChEMBL 36 via Core Engine