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Compound Detail

CHEMBL4209051

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C=C(C)C(=O)N[C@H]1C=C[C@]2(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]3O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]3C)[C@@H](C)C[C@H]2C)O[C@@]12CC[C@@](C)([C@H]1CC[C@](O)(CC)[C@H](C)O1)O2.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209051
Phase Preclinical
Structure Type MOL
InChI Key YIKGSVZCDCEXRH-NZTMDZDUSA-M
Parent Compound CHEMBL4300624
Active Moiety CHEMBL4300624
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

818.1
MW (Da)
6.89
ALogP
10
HBA
4
HBD
170.1
PSA (Ų)
0.11
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 C46H74NNaO11
MW 840.08
Aromatic Rings 0
Heavy Atoms 58
NP-Likeness 1.92

Activity Summary

IC50 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.9 5.9 1270.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8480.0 1
4T1
CHEMBL612589
 IC50 5.01 5.01 9820.0 1
SW480
CHEMBL612544
 IC50 4.91 4.91 12190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1270.0 nM 5.9 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 8480.0 nM 5.07 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
4T1 IC50 = 9820.0 nM 5.01 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
SW480 IC50 = 12190.0 nM 4.91 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