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Compound Detail

CHEMBL4214392

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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](NC(=O)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214392
Phase Preclinical
Structure Type MOL
InChI Key BSWIJIOZNFLCGK-IXNCBOBYSA-M
Parent Compound CHEMBL4303014
Active Moiety CHEMBL4303014
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

1026.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H71F9NNaO12
MW 1048.06

Activity Summary

IC50 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 8.17 8.12 6.8 2
HeLa
CHEMBL399
 IC50 6.72 6.72 190.0 1
HL-60
CHEMBL383
 IC50 6.37 6.37 430.0 1
A549
CHEMBL392
 IC50 6.06 6.06 880.0 1
SW480
CHEMBL612544
 IC50 5.74 5.74 1820.0 1
4T1
CHEMBL612589
 IC50 5.48 5.48 3310.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4140.0 1
SMMC-7721
CHEMBL613831
 IC50 5.38 5.38 4120.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.25 5.25 5580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 6.83 nM 8.17 Cytotoxicity against doxycycline inducible T-Rex/K-Ras G12V HEK293 cells assesse... 29466777
HEK293 IC50 = 8.55 nM 8.07 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 29466777
HeLa IC50 = 190.0 nM 6.72 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
HL-60 IC50 = 430.0 nM 6.37 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 880.0 nM 6.06 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
SW480 IC50 = 1820.0 nM 5.74 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
4T1 IC50 = 3310.0 nM 5.48 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
MCF7 IC50 = 4140.0 nM 5.38 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 29466777
SMMC-7721 IC50 = 4120.0 nM 5.38 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
BEAS-2B IC50 = 5580.0 nM 5.25 Cytotoxicity against human BEAS2B cells assessed as cell growth inhibition after... 29466777

Literature References

PubMed DOI Target Context # Activities
29466777 10.1016/j.ejmech.2018.02.004 Unchecked 7
29466777 10.1016/j.ejmech.2018.02.004 HEK293 2
29466777 10.1016/j.ejmech.2018.02.004 4T1 1
29466777 10.1016/j.ejmech.2018.02.004 HL-60 1
29466777 10.1016/j.ejmech.2018.02.004 A549 1
29466777 10.1016/j.ejmech.2018.02.004 HeLa 1
29466777 10.1016/j.ejmech.2018.02.004 MCF7 1
29466777 10.1016/j.ejmech.2018.02.004 SW480 1
29466777 10.1016/j.ejmech.2018.02.004 SMMC-7721 1
29466777 10.1016/j.ejmech.2018.02.004 BEAS-2B 1
29466777 10.1016/j.ejmech.2018.02.004 No relevant target 1

Data from ChEMBL 36 via Core Engine