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Compound Detail

CHEMBL5555895

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CC[C@@]1(OC(=O)CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)C(c2ccccc2)c2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555895
Phase Preclinical
Structure Type MOL
InChI Key IZFPXDIIWGXOER-WCRIROLJSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

2015.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C108H135N21O18
MW 2015.40

Activity Summary

IC50 9 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A20
CHEMBL613850
 IC50 4.95 4.95 11200.0 1
HeLa
CHEMBL399
 IC50 4.76 4.76 17500.0 1
Ca-Ski
CHEMBL1075403
 IC50 4.66 4.66 22100.0 1
Daudi
CHEMBL614281
 IC50 4.65 4.65 22400.0 1
4T1
CHEMBL612589
 IC50 4.63 4.63 23200.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26600.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.46 4.46 34600.0 1
MRC5
CHEMBL614181
 IC50 4.26 4.26 54700.0 1
Huh-7
CHEMBL614039
 IC50 4.22 4.22 59500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A20 IC50 = 11200.0 nM 4.95 Cytostatic activity against mouse A20 cells after 24 hrs by CCK-8 assay 38278140
HeLa IC50 = 17500.0 nM 4.76 Cytostatic activity against human HeLa cells after 24 hrs by CCK-8 assay 38278140
Ca-Ski IC50 = 22100.0 nM 4.66 Antiproliferative activity against human Ca-Ski cells incubated for 24 hrs by CC... 38278140
Daudi IC50 = 22400.0 nM 4.65 Antiproliferative activity against human Daudi cells incubated for 24 hrs by CCK... 38278140
4T1 IC50 = 23200.0 nM 4.63 Antiproliferative activity against mouse 4T1 cells incubated for 24 hrs by CCK-8... 38278140
A549 IC50 = 26600.0 nM 4.58 Antiproliferative activity against human A549 cells incubated for 24 hrs by CCK-... 38278140
Hep 3B2 IC50 = 34600.0 nM 4.46 Antiproliferative activity against human Hep3B cells incubated for 24 hrs by CCK... 38278140
MRC5 IC50 = 54700.0 nM 4.26 Cytostatic activity against human MRC5 cells after 24 hrs by CCK-8 assay 38278140
Huh-7 IC50 = 59500.0 nM 4.22 Antiproliferative activity against human Huh-7 cells incubated for 24 hrs by CCK... 38278140

Literature References

PubMed DOI Target Context # Activities
38278140 10.1021/acs.jmedchem.3c02232 A20 3
38278140 10.1021/acs.jmedchem.3c02232 HeLa 1
38278140 10.1021/acs.jmedchem.3c02232 MRC5 1
38278140 10.1021/acs.jmedchem.3c02232 Unchecked 1
38278140 10.1021/acs.jmedchem.3c02232 Hep 3B2 1
38278140 10.1021/acs.jmedchem.3c02232 Ca-Ski 1
38278140 10.1021/acs.jmedchem.3c02232 A549 1
38278140 10.1021/acs.jmedchem.3c02232 4T1 1
38278140 10.1021/acs.jmedchem.3c02232 Huh-7 1
38278140 10.1021/acs.jmedchem.3c02232 Daudi 1

Data from ChEMBL 36 via Core Engine