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

CHEMBL4211852

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
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)OCC(C)C)[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 CHEMBL4211852
Phase Preclinical
Structure Type MOL
InChI Key IKRFYHZFWZZGMW-ZZKKMBFOSA-M
Parent Compound CHEMBL4302778
Active Moiety CHEMBL4302778
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

850.1
MW (Da)
7.58
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 C47H78NNaO12
MW 872.13
Aromatic Rings 0
Heavy Atoms 60
NP-Likeness 1.74

Activity Summary

IC50 8 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.48 6.48 330.0 1
A549
CHEMBL392
 IC50 6.24 6.24 580.0 1
4T1
CHEMBL612589
 IC50 5.83 5.83 1470.0 1
HeLa
CHEMBL399
 IC50 5.81 5.81 1550.0 1
SW480
CHEMBL612544
 IC50 5.55 5.55 2790.0 1
SMMC-7721
CHEMBL613831
 IC50 5.35 5.35 4450.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.08 5.08 8260.0 1
MCF7
CHEMBL387
 IC50 5.05 5.05 8830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 330.0 nM 6.48 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 580.0 nM 6.24 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 1470.0 nM 5.83 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
HeLa IC50 = 1550.0 nM 5.81 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
SW480 IC50 = 2790.0 nM 5.55 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
SMMC-7721 IC50 = 4450.0 nM 5.35 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
BEAS-2B IC50 = 8260.0 nM 5.08 Cytotoxicity against human BEAS2B cells assessed as cell growth inhibition after... 29466777
MCF7 IC50 = 8830.0 nM 5.05 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 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