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Compound Detail

CHEMBL3823024

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Cc1cccc(-c2coc3c(c(O)cc4occ(-c5cccc(C)c5)c(=O)c43)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823024
Phase Preclinical
Structure Type MOL
InChI Key YODNETMUXGRYDW-UHFFFAOYSA-N
3
Targets
20
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
5.56
ALogP
5
HBA
1
HBD
80.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18O5
MW 410.43
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness 0.47

Activity Summary

IC50 20 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 9.51 8.6017 0.3 6
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.39 8.865 0.4 4
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 7.41 6.964 39.1 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 0.3065 nM 9.51 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 0.3664 nM 9.44 Potentiation of paclitaxel-induced cytotoxicity in Flp-In-293 cells assessed as ... 27131064
NON-PROTEIN TARGET IC50 = 0.4031 nM 9.39 Potentiation of vincristine-induced cytotoxicity in human HeLaS3 assessed as vin... 27131064
HEK293 IC50 = 0.6595 nM 9.18 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
HEK293 IC50 = 0.7608 nM 9.12 Potentiation of vincristine-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
NON-PROTEIN TARGET IC50 = 0.7596 nM 9.12 Potentiation of vincristine-induced cytotoxicity in human HeLaS3 assessed as vin... 27131064
NON-PROTEIN TARGET IC50 = 3.009 nM 8.52 Potentiation of paclitaxel-induced cytotoxicity in human HeLaS3 cells assessed a... 27131064
NON-PROTEIN TARGET IC50 = 3.731 nM 8.43 Potentiation of paclitaxel-induced cytotoxicity in human HeLaS3 cells assessed a... 27131064
ATP-dependent translocase ABCB1 IC50 = 39.11 nM 7.41 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 40.12 nM 7.4 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 51.67 nM 7.29 Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-... 27131064
ATP-dependent translocase ABCB1 IC50 = 52.6 nM 7.28 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
HEK293 IC50 = 58.04 nM 7.24 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 59.6 nM 7.22 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 62.86 nM 7.2 Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of paclitaxel-... 27131064
HEK293 IC50 = 76.27 nM 7.12 Potentiation of doxorubicin-induced cytotoxicity in Flp-In-293 cells assessed as... 27131064
ATP-dependent translocase ABCB1 IC50 = 96.49 nM 7.02 Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine... 27131064
ATP-dependent translocase ABCB1 IC50 = 389.77 nM 6.41 Inhibition of ABCB1 in human KBVIN cells assessed as potentiation of vincristine... 27131064
ATP-dependent translocase ABCB1 IC50 = 586.26 nM 6.23 Inhibition of full length human ABCB1 expressed in Flp-In-293 cells assessed as ... 27131064
ATP-dependent translocase ABCB1 IC50 = 664.36 nM 6.18 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 22
27131064 10.1016/j.ejmech.2016.03.070 HEK293 13
27131064 10.1016/j.ejmech.2016.03.070 NON-PROTEIN TARGET 8

Data from ChEMBL 36 via Core Engine