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Compound Detail

CHEMBL3238330

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COc1cccc(OC)c1/C=C/C(=O)c1ccc(C(=O)/C=C/c2c(OC)cccc2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238330
Phase Preclinical
Structure Type MOL
InChI Key KPYBKWDWWZIWNE-YTEMWHBBSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
5.51
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26O6
MW 458.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.05

Activity Summary

EC50 6 meas. best 7.82
IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 EC50 7.82 7.14 15.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 7.1 6.8133 80.0 3
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 15.0 nM 7.82 Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... 24611893
NON-PROTEIN TARGET EC50 = 80.0 nM 7.1 Cytotoxicity against mitoxantrone-selected human H460 cells overexpressing ABCG2 24611893
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 126.0 nM 6.9 Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... 24611893
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 190.0 nM 6.72 Inhibition of human ABCG2 ATPase activity transfected in Sf9 insect cells using ... 24611893
Broad substrate specificity ATP-binding cassette transporter ABCG2 EC50 = 200.0 nM 6.7 Inhibition of ABCG2 (unknown origin) transfected in HEK293 cells assessed as inh... 24611893
NON-PROTEIN TARGET EC50 = 210.0 nM 6.68 Cytotoxicity against mitoxantrone-selected human PANC1 cells overexpressing ABCG... 24611893
NON-PROTEIN TARGET EC50 = 220.0 nM 6.66 Cytotoxicity against mitoxantrone-selected human H23 cells overexpressing ABCG2 24611893

Literature References

PubMed DOI Target Context # Activities
24611893 10.1021/jm401879z Broad substrate specificity ATP-binding cassette transporter ABCG2 8
24611893 10.1021/jm401879z NON-PROTEIN TARGET 3
24611893 10.1021/jm401879z Unchecked 1
24611893 10.1021/jm401879z PANC-1 1
24611893 10.1021/jm401879z ATP-dependent translocase ABCB1 1
24611893 10.1021/jm401879z Multidrug resistance-associated protein 1 1
24611893 10.1021/jm401879z HEK293 1

Data from ChEMBL 36 via Core Engine