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Compound Detail

CHEMBL4863423

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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)(COC(=O)CCC(=O)OCCOCCOCCOCCO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4863423
Phase Preclinical
Structure Type MOL
InChI Key UIKUUBFXGRJBJN-GLYFMXDRSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

873.1
MW (Da)
7.92
ALogP
12
HBA
1
HBD
152.6
PSA (Ų)
0.06
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H72N2O10
MW 873.14
Aromatic Rings 2
Heavy Atoms 63
NP-Likeness 1.59

Activity Summary

IC50 8 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 10.4 8.6875 0.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 0.04 nM 10.4 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 0.79 nM 9.1 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 0.89 nM 9.05 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 4.02 nM 8.4 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 4.58 nM 8.34 Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells asse... 33360797
ATP-dependent translocase ABCB1 IC50 = 5.31 nM 8.28 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 5.42 nM 8.27 Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells a... 33360797
ATP-dependent translocase ABCB1 IC50 = 21.84 nM 7.66 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 15
33360797 10.1016/j.ejmech.2020.113107 ADMET 3
33360797 10.1016/j.ejmech.2020.113107 Unchecked 2
33360797 10.1016/j.ejmech.2020.113107 No relevant target 1

Data from ChEMBL 36 via Core Engine