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Compound Detail

CHEMBL4161103

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CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161103
Phase Preclinical
Structure Type MOL
InChI Key QGZAUUKJIJZEAS-MQLGQBSPSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

596.9
MW (Da)
8.01
ALogP
5
HBA
1
HBD
72.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H52N2O3
MW 596.86
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 2.31

Activity Summary

IC50 10 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 10.52 8.3867 0.0 9
Unchecked
CHEMBL612545
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 0.03 nM 10.52 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 1.48 nM 8.83 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 2.23 nM 8.65 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 2.4 nM 8.62 Reversal of P-gp-mediated drug resistance in human KBV cells assessed as potenti... 30384042
Unchecked IC50 = 2.39 nM 8.62 Antiproliferative activity against human KBV cells in presence of 100 nM Paclita... 33360797
ATP-dependent translocase ABCB1 IC50 = 6.85 nM 8.16 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 12.99 nM 7.89 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 15.8 nM 7.8 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 16.58 nM 7.78 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 59.17 nM 7.23 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797

Literature References

PubMed DOI Target Context # Activities
33360797 10.1016/j.ejmech.2020.113107 ATP-dependent translocase ABCB1 11
33360797 10.1016/j.ejmech.2020.113107 Unchecked 3
30384042 10.1016/j.ejmech.2018.10.033 ATP-dependent translocase ABCB1 2
37859723 10.1039/d3md00296a Unchecked 2
29040953 10.1016/j.ejmech.2017.09.016 KB 1
29040953 10.1016/j.ejmech.2017.09.016 MKN-45 1
30384042 10.1016/j.ejmech.2018.10.033 No relevant target 1
30384042 10.1016/j.ejmech.2018.10.033 Unchecked 1
33360797 10.1016/j.ejmech.2020.113107 No relevant target 1
35219948 10.1016/j.ejmech.2022.114207 Unchecked 1

Data from ChEMBL 36 via Core Engine