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Compound Detail

CHEMBL447306

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CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CNC(=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 CHEMBL447306
Phase Preclinical
Structure Type MOL
InChI Key LVEKWDFTSRIFMY-BNNJPYFFSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

742.6
MW (Da)
3.92
ALogP
11
HBA
2
HBD
158.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42Cl2FN3O10
MW 742.63
Aromatic Rings 2
Heavy Atoms 50

Activity Summary

IC50 13 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PA-1
CHEMBL614949
 IC50 5.82 5.81 1500.0 2
DLD-1
CHEMBL614285
 IC50 5.22 5.22 6000.0 1
PC-3
CHEMBL390
 IC50 5.16 5.13 7000.0 2
A549
CHEMBL392
 IC50 5.0 5.0 10000.0 2
MCF7
CHEMBL387
 IC50 4.85 4.825 14000.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.85 4.85 14000.0 1
M4Beu cell line
CHEMBL612270
 IC50 4.82 4.82 15000.0 1
ADMET
CHEMBL612558
 IC50 4.8 4.8 16000.0 1
Fibroblast
CHEMBL5314315
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PA-1 IC50 = 1500.0 nM 5.82 Cytotoxicity against human PA1 assessed as inhibition of cell growth incubated f... 28927903
PA-1 IC50 = 1600.0 nM 5.8 Cytotoxicity against human PA1 cells by resazurin reduction test 18424156
DLD-1 IC50 = 6000.0 nM 5.22 Cytotoxicity against human DLD1 cells by resazurin reduction test 18424156
PC-3 IC50 = 7000.0 nM 5.16 Cytotoxicity against human PC3 assessed as inhibition of cell growth incubated f... 28927903
PC-3 IC50 = 8000.0 nM 5.1 Cytotoxicity against human PC3 cells by resazurin reduction test 18424156
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells by resazurin reduction test 18424156
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 assessed as inhibition of cell growth incubated ... 28927903
MCF7 IC50 = 14000.0 nM 4.85 Cytotoxicity against human MCF7 cells by resazurin reduction test 18424156
NON-PROTEIN TARGET IC50 = 14000.0 nM 4.85 Cytotoxicity against human M4Beu cells by resazurin reduction test 18424156
M4Beu cell line IC50 = 15000.0 nM 4.82 Cytotoxicity against human M4Beu assessed as inhibition of cell growth incubated... 28927903
ADMET IC50 = 16000.0 nM 4.8 Cytotoxicity against human primary fibroblasts by resazurin reduction test 18424156
MCF7 IC50 = 16000.0 nM 4.8 Cytotoxicity against human MCF7 assessed as inhibition of cell growth incubated ... 28927903
Fibroblast IC50 = 17000.0 nM 4.77 Cytotoxicity against human fibroblasts assessed as inhibition of cell growth inc... 28927903

Literature References

PubMed DOI Target Context # Activities
18424156 10.1016/j.bmc.2008.03.038 ADMET 1
18424156 10.1016/j.bmc.2008.03.038 PC-3 1
18424156 10.1016/j.bmc.2008.03.038 MCF7 1
18424156 10.1016/j.bmc.2008.03.038 A549 1
18424156 10.1016/j.bmc.2008.03.038 DLD-1 1
18424156 10.1016/j.bmc.2008.03.038 NON-PROTEIN TARGET 1
18424156 10.1016/j.bmc.2008.03.038 PA-1 1
18424156 10.1016/j.bmc.2008.03.038 L929 1
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