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Compound Detail

CHEMBL2011282

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COc1ccc(CCNC(=O)c2cc(=O)c3c(OCc4ccccc4)cccc3o2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011282
Phase Preclinical
Structure Type MOL
InChI Key NRWKOPKPCJMFGI-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

459.5
MW (Da)
4.36
ALogP
6
HBA
1
HBD
87.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25NO6
MW 459.50
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.35

Activity Summary

IC50 5 meas. best 6.77
EC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.77 6.26 170.0 4
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.71 6.71 194.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.56 6.56 274.0 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 IC50 = 170.0 nM 6.77 Inhibition of ABCG2-mediated mitoxantrone efflux in HEK293 cells by flow cytomet... 22165858
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 170.0 nM 6.77 Inhibition of human ABCG2 expressed in HEK293 cells by mitoxantrone flow cytomet... 26774038
ATP-dependent translocase ABCB1 IC50 = 194.0 nM 6.71 Inhibition of sulfasalazine-stimulated ABCB1 ATPase activity (unknown origin) ex... 32105979
ATP-dependent translocase ABCB1 EC50 = 274.0 nM 6.56 Activation of ABCB1 ATPase activity (unknown origin) expressed in baculovirus in... 32105979
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1800.0 nM 5.75 Inhibition of ABCG2 in human MCF7/Topo cells by Hoechst 33342 assay 26774038
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1800.0 nM 5.75 Inhibition of ABCG2 in topotecan-cultured human MCF7 cells using Hoechst 33342 a... 32105979

Literature References

PubMed DOI Target Context # Activities
22165858 10.1021/jm201404w HEK293 5
32105979 10.1016/j.ejmech.2020.112133 ATP-dependent translocase ABCB1 5
26774038 10.1016/j.ejmech.2015.12.010 Broad substrate specificity ATP-binding cassette transporter ABCG2 3
22165858 10.1021/jm201404w Broad substrate specificity ATP-binding cassette transporter ABCG2 2
22165858 10.1021/jm201404w ATP-dependent translocase ABCB1 2
22165858 10.1021/jm201404w Multidrug resistance-associated protein 1 2
32105979 10.1016/j.ejmech.2020.112133 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
26774038 10.1016/j.ejmech.2015.12.010 Multidrug resistance-associated protein 1 1
26774038 10.1016/j.ejmech.2015.12.010 ATP-dependent translocase ABCB1 1
32105979 10.1016/j.ejmech.2020.112133 Multidrug resistance-associated protein 1 1

Data from ChEMBL 36 via Core Engine