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Compound Detail

CHEMBL268154

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CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.CSC1=NC(=O)N(Cc2ccc(Cl)cc2)CCN1Cc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268154
Phase Preclinical
Structure Type MOL
InChI Key QLMZXEKCVZJDDZ-JKDPCDLQSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

1219.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C65H77Cl2N7O10S
MW 1219.34

Activity Summary

IC50 14 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388/S
CHEMBL614220
 IC50 9.4 8.3943 0.4 7
P388/ADR
CHEMBL614218
 IC50 8.66 7.5129 2.2 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388/S IC50 = 0.4 nM 9.4 In vitro evaluation for the inhibitory activity against drug sensitive P388 cell... 8544183
P388/S IC50 = 0.7 nM 9.15 In vitro evaluation for the inhibitory activity against drug sensitive P388 cell... 8544183
P388/S IC50 = 0.9 nM 9.05 In vitro evaluation for the inhibitory activity against drug sensitive P388 cell... 8544183
P388/S IC50 = 1.7 nM 8.77 In vitro evaluation for the inhibitory activity against drug sensitive P388 cell... 8544183
P388/ADR IC50 = 2.2 nM 8.66 In vitro for the inhibitory activity against multidrug resistant P388 cells (P38... 8544183
P388/ADR IC50 = 6.2 nM 8.21 In vitro for the inhibitory activity against multidrug resistant P388 cells (P38... 8544183
P388/S IC50 = 13.0 nM 7.89 Inhibitory activity against drug sensitive P388 cells (P388/S) cells in presence... 8544183
P388/ADR IC50 = 23.0 nM 7.64 In vitro for the inhibitory activity against multidrug resistant P388 cells (P38... 8544183
P388/S IC50 = 44.0 nM 7.36 Inhibitory activity against drug sensitive P388 cells (P388/S) cells in presence... 8544183
P388/ADR IC50 = 51.0 nM 7.29 Inhibitory activity against multidrug resistant P388 cells (P388/ADR) cells at a... 8544183
P388/ADR IC50 = 70.0 nM 7.16 In vitro for the inhibitory activity against multidrug resistant P388 cells (P38... 8544183
P388/S IC50 = 72.0 nM 7.14 Inhibitory activity against drug sensitive P388 cells (P388/S) cells in presence... 8544183
P388/ADR IC50 = 90.0 nM 7.05 Inhibitory activity against multidrug resistant P388 cells (P388/ADR) cells at a... 8544183
P388/ADR IC50 = 264.0 nM 6.58 Inhibitory activity against multidrug resistant P388 cells (P388/ADR) cells at a... 8544183

Literature References

PubMed DOI Target Context # Activities
8544183 10.1021/jm00026a014 P388/S 11
8544183 10.1021/jm00026a014 P388/ADR 11
8544183 10.1021/jm00026a014 Mus musculus 6

Data from ChEMBL 36 via Core Engine