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Compound Detail

CHEMBL2172463

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](OCN2C(=O)OCc2ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)CNC(C)=O)cc2)[C@H](C)O1.O=P(O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2172463
Phase Preclinical
Structure Type MOL
InChI Key PACHBSQJYTZZEO-IPHRNGIBSA-N
Parent Compound CHEMBL2219853
Active Moiety CHEMBL2219853
6
Targets
28
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

1150.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H70N7O22P
MW 1248.20

Activity Summary

IC50 28 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.58 7.4 2.6 8
HEK-293T
CHEMBL3706568
 IC50 8.52 7.61 3.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.63 6.96 23.4 7
MCF7
CHEMBL387
 IC50 7.57 7.0057 26.9 7
SHP77
CHEMBL612569
 IC50 7.53 6.665 29.5 2
BXPC-3
CHEMBL614530
 IC50 7.4 6.7 39.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.63 nM 8.58 Cytotoxicity against human L3.5.cells incubated for 24 hrs measured after 5 days... 22742660
HEK-293T IC50 = 3.02 nM 8.52 Cytotoxicity against human HEK293T cells incubated for 24 hrs measured after 5 d... 22742660
NON-PROTEIN TARGET IC50 = 3.162 nM 8.5 Cytotoxicity against human L3.6PL cells incubated for 24 hrs measured after 5 da... 22742660
NON-PROTEIN TARGET IC50 = 3.981 nM 8.4 Cytotoxicity against human L3.3 cells incubated for 24 hrs measured after 5 days... 22742660
NON-PROTEIN TARGET IC50 = 11.75 nM 7.93 Cytotoxicity against doxorubicin-resistant human NCI-ADR-RES.cells incubated for... 22742660
MIA PaCa-2 IC50 = 23.44 nM 7.63 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs measured after 5 ... 22742660
MIA PaCa-2 IC50 = 26.3 nM 7.58 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs measured after 5 ... 22742660
MCF7 IC50 = 26.92 nM 7.57 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days... 22742660
SHP77 IC50 = 29.51 nM 7.53 Cytotoxicity against doxorubicin-resistant human SHP77 cells incubated for 24 hr... 22742660
MCF7 IC50 = 31.62 nM 7.5 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days... 22742660
BXPC-3 IC50 = 39.81 nM 7.4 Cytotoxicity against human BxPC3 cells incubated for 24 hrs measured after 5 day... 22742660
MCF7 IC50 = 60.26 nM 7.22 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days... 22742660
MIA PaCa-2 IC50 = 69.18 nM 7.16 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs measured after 5 ... 22742660
MCF7 IC50 = 120.23 nM 6.92 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days... 22742660
MIA PaCa-2 IC50 = 158.49 nM 6.8 Cytotoxicity against human MIAPaCa2 cells incubated for 24 hrs measured after 5 ... 22742660
HEK-293T IC50 = 199.53 nM 6.7 Cytotoxicity against human HEK293T cells incubated for 24 hrs measured after 5 d... 22742660
MCF7 IC50 = 199.53 nM 6.7 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days 22742660
NON-PROTEIN TARGET IC50 = 223.87 nM 6.65 Cytotoxicity against human L3.5 cells incubated for 24 hrs measured after 5 day 22742660
NON-PROTEIN TARGET IC50 = 251.19 nM 6.6 Cytotoxicity against human L3.3 cells incubated for 24 hrs measured after 5 day 22742660
MCF7 IC50 = 251.19 nM 6.6 Cytotoxicity against human MCF7 cells incubated for 24 hrs measured after 5 days... 22742660

Literature References

PubMed DOI Target Context # Activities
22742660 10.1021/jm300714p MCF7 9
22742660 10.1021/jm300714p MIA PaCa-2 9
22742660 10.1021/jm300714p NON-PROTEIN TARGET 8
22742660 10.1021/jm300714p Cathepsin B 5
22742660 10.1021/jm300714p Plasminogen 5
22742660 10.1021/jm300714p Unchecked 3
22742660 10.1021/jm300714p HEK-293T 2
22742660 10.1021/jm300714p SHP77 2
22742660 10.1021/jm300714p BXPC-3 2
22742660 10.1021/jm300714p ADMET 2
22742660 10.1021/jm300714p Plasma 1
22742660 10.1021/jm300714p Papain 1

Data from ChEMBL 36 via Core Engine