Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4214959

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCOC(=O)N[C@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214959
Phase Preclinical
Structure Type MOL
InChI Key CZMSULICICAQOZ-NZTMDZDUSA-M
Parent Compound CHEMBL4300511
Active Moiety CHEMBL4300511
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

836.1
MW (Da)
7.33
ALogP
11
HBA
4
HBD
179.3
PSA (Ų)
0.12
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H76NNaO12
MW 858.10
Aromatic Rings 0
Heavy Atoms 59
NP-Likeness 1.78

Activity Summary

IC50 8 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.39 6.39 410.0 1
A549
CHEMBL392
 IC50 5.98 5.98 1050.0 1
HeLa
CHEMBL399
 IC50 5.71 5.71 1970.0 1
4T1
CHEMBL612589
 IC50 5.54 5.54 2920.0 1
SMMC-7721
CHEMBL613831
 IC50 5.3 5.3 5020.0 1
SW480
CHEMBL612544
 IC50 5.27 5.27 5420.0 1
MCF7
CHEMBL387
 IC50 5.06 5.06 8700.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.96 4.96 11090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 410.0 nM 6.39 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 1050.0 nM 5.98 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
HeLa IC50 = 1970.0 nM 5.71 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 2920.0 nM 5.54 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
SMMC-7721 IC50 = 5020.0 nM 5.3 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
SW480 IC50 = 5420.0 nM 5.27 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
MCF7 IC50 = 8700.0 nM 5.06 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 29466777
BEAS-2B IC50 = 11090.0 nM 4.96 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 HL-60 1
29466777 10.1016/j.ejmech.2018.02.004 4T1 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

Data from ChEMBL 36 via Core Engine