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Compound Detail

CHEMBL4214770

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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)OCc3ccccc3)[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 CHEMBL4214770
Phase Preclinical
Structure Type MOL
InChI Key KBICSUKTSNFUQF-HITUMPLVSA-M
Parent Compound CHEMBL4301332
Active Moiety CHEMBL4301332
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

884.2
MW (Da)
8.12
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 C50H76NNaO12
MW 906.14
Aromatic Rings 1
Heavy Atoms 63
NP-Likeness 1.64

Activity Summary

IC50 8 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.82 6.82 150.0 1
HL-60
CHEMBL383
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.35 6.35 450.0 1
4T1
CHEMBL612589
 IC50 5.54 5.54 2860.0 1
HeLa
CHEMBL399
 IC50 5.36 5.36 4360.0 1
SW480
CHEMBL612544
 IC50 5.25 5.25 5610.0 1
MCF7
CHEMBL387
 IC50 4.97 4.97 10690.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.88 4.88 13060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 150.0 nM 6.82 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
HL-60 IC50 = 260.0 nM 6.58 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 450.0 nM 6.35 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 2860.0 nM 5.54 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
HeLa IC50 = 4360.0 nM 5.36 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
SW480 IC50 = 5610.0 nM 5.25 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
MCF7 IC50 = 10690.0 nM 4.97 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 29466777
BEAS-2B IC50 = 13060.0 nM 4.88 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 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
29466777 10.1016/j.ejmech.2018.02.004 No relevant target 1

Data from ChEMBL 36 via Core Engine