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Compound Detail

CHEMBL4207012

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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)c3cccnc3)[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 CHEMBL4207012
Phase Preclinical
Structure Type MOL
InChI Key OZEIASOKXCXERD-LKQGJBAXSA-M
Parent Compound CHEMBL4299995
Active Moiety CHEMBL4299995
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

855.1
MW (Da)
7.02
ALogP
11
HBA
4
HBD
183.0
PSA (Ų)
0.14
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 C48H73N2NaO11
MW 877.11
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 1.62

Activity Summary

IC50 4 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.67 5.67 2150.0 1
HL-60
CHEMBL383
 IC50 5.47 5.47 3410.0 1
A549
CHEMBL392
 IC50 4.99 4.99 10160.0 1
HeLa
CHEMBL399
 IC50 4.83 4.83 14920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 2150.0 nM 5.67 Cytotoxicity against human SMMC7721 cells assessed as cell growth inhibition aft... 29466777
HL-60 IC50 = 3410.0 nM 5.47 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777
A549 IC50 = 10160.0 nM 4.99 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 29466777
HeLa IC50 = 14920.0 nM 4.83 Cytotoxicity against human HeLa 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