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Compound Detail

CHEMBL3822907

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COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)cc5)c(=O)c43)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3822907
Phase Preclinical
Structure Type MOL
InChI Key TWCHPOVZCCAPMG-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.96
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18O7
MW 442.42
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness 0.62

Activity Summary

IC50 12 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 9.89 8.6783 0.1 6
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.1 6.4433 78.8 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 0.1278 nM 9.89 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 0.1992 nM 9.7 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 0.8448 nM 9.07 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
HEK293 IC50 = 0.9091 nM 9.04 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
HEK293 IC50 = 43.45 nM 7.36 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 78.82 nM 7.1 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 97.55 nM 7.01 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 302.78 nM 6.52 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 499.76 nM 6.3 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 544.21 nM 6.26 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 577.2 nM 6.24 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 575.77 nM 6.24 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 14

Data from ChEMBL 36 via Core Engine