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Compound Detail

CHEMBL3582149

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COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582149
Phase Preclinical
Structure Type MOL
InChI Key NECCTVFNAYKBCX-JPYFANRKSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

596.6
MW (Da)
5.06
ALogP
11
HBA
0
HBD
109.4
PSA (Ų)
0.21
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36O11
MW 596.63
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.06

Activity Summary

EC50 4 meas. best 6.91
IC50 4 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 8.43 8.43 3.7 1
Unchecked
CHEMBL612545
 IC50 8.43 8.43 3.7 1
ATP-dependent translocase ABCB1
CHEMBL4302
 EC50 6.91 6.8525 123.0 4
Multidrug resistance-associated protein 1
CHEMBL3004
 IC50 6.49 6.49 322.0 1
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 6.45 6.45 357.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 3.7 nM 8.43 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
Unchecked IC50 = 3.7 nM 8.43 Reversal of Pgp-mediated paclitaxel resistance in human LCC6MDR cells assessed a... 34597896
ATP-dependent translocase ABCB1 EC50 = 123.0 nM 6.91 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
ATP-dependent translocase ABCB1 EC50 = 127.0 nM 6.9 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
ATP-dependent translocase ABCB1 EC50 = 130.0 nM 6.89 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
ATP-dependent translocase ABCB1 EC50 = 195.0 nM 6.71 Modulation of P-gp (unknown origin) transfected in human MDA435/LCC6MDR cells as... 25985195
Multidrug resistance-associated protein 1 IC50 = 322.0 nM 6.49 Modulation of MRP1 (unknown origin) transfected in human 2008/MRP1 cells assesse... 25985195
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 357.0 nM 6.45 Modulation of BCRP (unknown origin) transfected in human HEK293/R2 cells assesse... 25985195

Literature References

PubMed DOI Target Context # Activities
25985195 10.1021/acs.jmedchem.5b00085 ATP-dependent translocase ABCB1 7
25985195 10.1021/acs.jmedchem.5b00085 Unchecked 7
25985195 10.1021/acs.jmedchem.5b00085 ADMET 4
25985195 10.1021/acs.jmedchem.5b00085 NON-PROTEIN TARGET 2
25985195 10.1021/acs.jmedchem.5b00085 Multidrug resistance-associated protein 1 2
25985195 10.1021/acs.jmedchem.5b00085 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
34597896 10.1016/j.ejmech.2021.113795 Unchecked 2
25985195 10.1021/acs.jmedchem.5b00085 L929 1

Data from ChEMBL 36 via Core Engine