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Compound Detail

CHEMBL4218146

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CC(=O)OC[C@H]1O[C@@H](NC(=O)c2ccc(OC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4218146
Phase Preclinical
Structure Type MOL
InChI Key OYWLBKANFAMVGR-GJQHGMRUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

713.6
MW (Da)
4.12
ALogP
11
HBA
1
HBD
146.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39Cl2FN2O10
MW 713.58
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA-1
CHEMBL614949
 IC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PA-1 IC50 = 4000.0 nM 5.4 Cytotoxicity against human PA1 assessed as inhibition of cell growth incubated f... 28927903
A549 IC50 = 19000.0 nM 4.72 Cytotoxicity against human A549 assessed as inhibition of cell growth incubated ... 28927903

Literature References

PubMed DOI Target Context # Activities
28927903 10.1016/j.bmc.2017.08.043 Fibroblast 1
28927903 10.1016/j.bmc.2017.08.043 PC-3 1
28927903 10.1016/j.bmc.2017.08.043 MCF7 1
28927903 10.1016/j.bmc.2017.08.043 A549 1
28927903 10.1016/j.bmc.2017.08.043 M4Beu cell line 1
28927903 10.1016/j.bmc.2017.08.043 PA-1 1

Data from ChEMBL 36 via Core Engine