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Compound Detail

CHEMBL4202729

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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)Cc3ccc(OC)cc3)[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 CHEMBL4202729
Phase Preclinical
Structure Type MOL
InChI Key HIPLZOGIROMIFQ-VTPKMETESA-M
Parent Compound CHEMBL4301231
Active Moiety CHEMBL4301231
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

898.2
MW (Da)
7.56
ALogP
11
HBA
4
HBD
179.3
PSA (Ų)
0.12
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H78NNaO12
MW 920.17
Aromatic Rings 1
Heavy Atoms 64
NP-Likeness 1.57

Activity Summary

IC50 5 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.59 5.59 2550.0 1
A549
CHEMBL392
 IC50 5.26 5.26 5550.0 1
SW480
CHEMBL612544
 IC50 4.87 4.87 13610.0 1
4T1
CHEMBL612589
 IC50 4.8 4.8 15960.0 1
MCF7
CHEMBL387
 IC50 4.41 4.41 38800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2550.0 nM 5.59 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 5550.0 nM 5.26 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
SW480 IC50 = 13610.0 nM 4.87 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
4T1 IC50 = 15960.0 nM 4.8 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
MCF7 IC50 = 38800.0 nM 4.41 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

Data from ChEMBL 36 via Core Engine