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Compound Detail

CHEMBL4208264

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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)c3ccc(C#N)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 CHEMBL4208264
Phase Preclinical
Structure Type MOL
InChI Key ZSRALTURHUSDBE-MCFGCKSQSA-M
Parent Compound CHEMBL4300628
Active Moiety CHEMBL4300628
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

879.1
MW (Da)
7.50
ALogP
11
HBA
4
HBD
193.9
PSA (Ų)
0.13
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H73N2NaO11
MW 901.13
Aromatic Rings 1
Heavy Atoms 63
NP-Likeness 1.50

Activity Summary

IC50 4 meas. best 5.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.81 5.81 1560.0 1
A549
CHEMBL392
 IC50 5.39 5.39 4060.0 1
4T1
CHEMBL612589
 IC50 5.04 5.04 9160.0 1
SW480
CHEMBL612544
 IC50 4.98 4.98 10510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1560.0 nM 5.81 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 4060.0 nM 5.39 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 9160.0 nM 5.04 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
SW480 IC50 = 10510.0 nM 4.98 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 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