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Compound Detail

CHEMBL346292

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COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346292
Phase Preclinical
Structure Type MOL
InChI Key AEXVPZYELNSRFS-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

535.6
MW (Da)
5.81
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33N3O4
MW 535.64
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.04

Activity Summary

IC50 11 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.6 6.3257 250.0 7
EMT6
CHEMBL614294
 IC50 6.6 6.6 250.0 1
ATP-dependent translocase ABCB1
CHEMBL3467
 IC50 6.52 6.52 300.0 2
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
EMT6 IC50 = 250.0 nM 6.6 Reversal effect on the accumulation of [3H]- daunorubicin in mouse mammary carci... 10098671
ATP-dependent translocase ABCB1 IC50 = 250.0 nM 6.6 Inhibition of Pgp by daunorubicin accumulation assay 18083034
ATP-dependent translocase ABCB1 IC50 = 251.19 nM 6.6 Inhibition of Pgp by daunorubicin accumulation assay 18083034
ATP-dependent translocase ABCB1 IC50 = 300.0 nM 6.52 Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulat... 18083034
ATP-dependent translocase ABCB1 IC50 = 302.0 nM 6.52 Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulat... 18083034
ATP-dependent translocase ABCB1 IC50 = 512.86 nM 6.29 Inhibition of P-glycoprotein by Hoechst assay 17890094
ATP-dependent translocase ABCB1 IC50 = 512.86 nM 6.29 Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay 18083034
ATP-dependent translocase ABCB1 IC50 = 512.86 nM 6.29 Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 as... 18678495
ATP-dependent translocase ABCB1 IC50 = 724.44 nM 6.14 Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay 18083034
ATP-dependent translocase ABCB1 IC50 = 851.14 nM 6.07 Inhibition of P-glycoprotein expressed in A2780/ADR cells by calcein AM assay 17890094
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 3981.07 nM 5.4 Inhibition of ABCG2 in human mitoxantrone-resistant MCF7 cells by Hoechst 33342 ... 18678495

Literature References

PubMed DOI Target Context # Activities
18083034 10.1016/j.bmc.2007.11.057 ATP-dependent translocase ABCB1 6
17890094 10.1016/j.bmc.2007.07.024 ATP-dependent translocase ABCB1 3
10098671 10.1016/s0960-894x(99)00030-x EMT6 1
18678495 10.1016/j.bmc.2008.07.034 Broad substrate specificity ATP-binding cassette transporter ABCG2 1
18678495 10.1016/j.bmc.2008.07.034 ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine