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Compound Detail

CHEMBL4215055

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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)c3c(Cl)cccc3Cl)[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 CHEMBL4215055
Phase Preclinical
Structure Type MOL
InChI Key XMNFFAVVDUNFMO-LESIYBEHSA-M
Parent Compound CHEMBL4299803
Active Moiety CHEMBL4299803
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

923.0
MW (Da)
8.93
ALogP
10
HBA
4
HBD
170.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H72Cl2NNaO11
MW 945.01
Aromatic Rings 1
Heavy Atoms 63
NP-Likeness 1.57

Activity Summary

IC50 8 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.47 6.47 340.0 1
A549
CHEMBL392
 IC50 6.13 6.13 740.0 1
SMMC-7721
CHEMBL613831
 IC50 5.84 5.84 1440.0 1
SW480
CHEMBL612544
 IC50 5.61 5.61 2460.0 1
HeLa
CHEMBL399
 IC50 5.52 5.52 3050.0 1
4T1
CHEMBL612589
 IC50 5.33 5.33 4730.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.08 5.08 8380.0 1
MCF7
CHEMBL387
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 340.0 nM 6.47 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 740.0 nM 6.13 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
SMMC-7721 IC50 = 1440.0 nM 5.84 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
SW480 IC50 = 2460.0 nM 5.61 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
HeLa IC50 = 3050.0 nM 5.52 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 4730.0 nM 5.33 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
BEAS-2B IC50 = 8380.0 nM 5.08 Cytotoxicity against human BEAS2B cells assessed as cell growth inhibition after... 29466777
MCF7 IC50 = 8500.0 nM 5.07 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 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

Data from ChEMBL 36 via Core Engine