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Compound Detail

CHEMBL3822838

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COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3822838
Phase Preclinical
Structure Type MOL
InChI Key HPVJWIGUQJWCAE-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

502.5
MW (Da)
4.97
ALogP
9
HBA
1
HBD
117.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22O9
MW 502.48
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness 0.62

Activity Summary

IC50 12 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 9.38 8.525 0.4 6
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.17 6.7533 67.7 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 0.4163 nM 9.38 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 0.5352 nM 9.27 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 0.7324 nM 9.13 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
HEK293 IC50 = 0.7623 nM 9.12 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 67.67 nM 7.17 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 71.04 nM 7.15 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 73.14 nM 7.14 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 78.72 nM 7.1 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 84.95 nM 7.07 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 203.01 nM 6.69 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 594.42 nM 6.23 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 597.21 nM 6.22 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064

Literature References

PubMed DOI Target Context # Activities
27131064 10.1016/j.ejmech.2016.03.070 ATP-dependent translocase ABCB1 14
27131064 10.1016/j.ejmech.2016.03.070 HEK293 13

Data from ChEMBL 36 via Core Engine