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Compound Detail

CHEMBL3343191

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C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCOCCOCCOCCOCCn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3343191
Phase Preclinical
Structure Type MOL
InChI Key YBSHQDNRTNAHLM-DGUXKYPXSA-N
6
Targets
17
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1033.9
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H62BF2N5O15
MW 1033.88

Activity Summary

IC50 17 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 6.4 5.4067 400.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.6 5.338 2500.0 5
U2OS
CHEMBL615023
 IC50 5.27 5.155 5400.0 2
MCF7
CHEMBL387
 IC50 5.22 5.1833 6000.0 3
C2C12
CHEMBL612655
 IC50 5.19 5.0433 6500.0 3
HT-29
CHEMBL384
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 400.0 nM 6.4 Cytotoxicity against human LNCAP cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 2500.0 nM 5.6 Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Cytotoxicity against human PC3 cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 Cytotoxicity against human PC3 cells after 72 hrs by WST-1 assay 25197766
U2OS IC50 = 5400.0 nM 5.27 Cytotoxicity against human U2OS cells after 48 hrs by WST-1 assay 25197766
MCF7 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MCF7 cells after 72 hrs by WST-1 assay 25197766
MCF7 IC50 = 6300.0 nM 5.2 Cytotoxicity against human MCF7 cells after 48 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 6500.0 nM 5.19 Cytotoxicity against human MIAPaCa2 cells after 72 hrs by WST-1 assay 25197766
C2C12 IC50 = 6500.0 nM 5.19 Cytotoxicity against mouse C2C12 cells after 48 hrs by WST-1 assay 25197766
LNCaP IC50 = 7400.0 nM 5.13 Cytotoxicity against human LNCAP cells after 24 hrs by WST-1 assay 25197766
MCF7 IC50 = 7400.0 nM 5.13 Cytotoxicity against human MCF7 cells after 24 hrs by WST-1 assay 25197766
C2C12 IC50 = 8000.0 nM 5.1 Cytotoxicity against mouse C2C12 cells after 24 hrs by WST-1 assay 25197766
U2OS IC50 = 9100.0 nM 5.04 Cytotoxicity against human U2OS cells after 72 hrs by WST-1 assay 25197766
NON-PROTEIN TARGET IC50 = 9900.0 nM 5.0 Cytotoxicity against human MIAPaCa2 cells after 48 hrs by WST-1 assay 25197766
HT-29 IC50 = 14200.0 nM 4.85 Cytotoxicity against human HT-29 cells after 48 hrs by WST-1 assay 25197766
C2C12 IC50 = 14300.0 nM 4.84 Cytotoxicity against mouse C2C12 cells after 72 hrs by WST-1 assay 25197766
LNCaP IC50 = 20500.0 nM 4.69 Cytotoxicity against human LNCAP cells after 72 hrs by WST-1 assay 25197766

Literature References

PubMed DOI Target Context # Activities
25197766 10.1021/jm500690j ADMET 13
25197766 10.1021/jm500690j U2OS 10
25197766 10.1021/jm500690j LNCaP 6
25197766 10.1021/jm500690j NON-PROTEIN TARGET 6
25197766 10.1021/jm500690j MCF7 5
25197766 10.1021/jm500690j Unchecked 5
25197766 10.1021/jm500690j C2C12 4
25197766 10.1021/jm500690j HT-29 3
25197766 10.1021/jm500690j PC-3 2
25197766 10.1021/jm500690j HeLa 1
25197766 10.1021/jm500690j A549 1

Data from ChEMBL 36 via Core Engine