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Compound Detail

CHEMBL4208987

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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)OC(C)(C)C)[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 CHEMBL4208987
Phase Preclinical
Structure Type MOL
InChI Key ILFLYRZKGCPBEP-WTXGLKFFSA-M
Parent Compound CHEMBL4300622
Active Moiety CHEMBL4300622
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

850.1
MW (Da)
7.72
ALogP
11
HBA
4
HBD
179.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H78NNaO12
MW 872.13
Aromatic Rings 0
Heavy Atoms 60
NP-Likeness 1.72

Activity Summary

IC50 10 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 7.77 7.53 17.1 2
HL-60
CHEMBL383
 IC50 6.85 6.85 140.0 1
HeLa
CHEMBL399
 IC50 6.77 6.77 170.0 1
A549
CHEMBL392
 IC50 6.28 6.28 520.0 1
SMMC-7721
CHEMBL613831
 IC50 6.02 6.02 960.0 1
SW480
CHEMBL612544
 IC50 5.86 5.86 1370.0 1
4T1
CHEMBL612589
 IC50 5.8 5.8 1590.0 1
MCF7
CHEMBL387
 IC50 5.26 5.26 5540.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.03 5.03 9250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 17.12 nM 7.77 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 29466777
HEK293 IC50 = 51.48 nM 7.29 Cytotoxicity against doxycycline inducible T-Rex/K-Ras G12V HEK293 cells assesse... 29466777
HL-60 IC50 = 140.0 nM 6.85 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
HeLa IC50 = 170.0 nM 6.77 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 520.0 nM 6.28 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
SMMC-7721 IC50 = 960.0 nM 6.02 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
SW480 IC50 = 1370.0 nM 5.86 Cytotoxicity against human SW480 cells assessed as cell growth inhibition after ... 29466777
4T1 IC50 = 1590.0 nM 5.8 Cytotoxicity against mouse 4T1 cells assessed as cell growth inhibition after 48... 29466777
MCF7 IC50 = 5540.0 nM 5.26 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition after 4... 29466777
BEAS-2B IC50 = 9250.0 nM 5.03 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 HEK293 2
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

Data from ChEMBL 36 via Core Engine