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Compound Detail

CHEMBL590583

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL590583
Phase Preclinical
Structure Type MOL
InChI Key VGFHUCRCHTYYLJ-JDVSJNKNSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

1272.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C62H73N13O17
MW 1272.34

Activity Summary

IC50 9 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-V/beta-5
CHEMBL2096675
 IC50 8.19 6.4833 6.5 3
Integrin alpha-V/beta-3
CHEMBL1907598
 IC50 7.9 6.705 12.5 2
A2780
CHEMBL614004
 IC50 6.75 6.75 180.0 1
A498
CHEMBL614516
 IC50 6.13 6.13 740.0 1
Integrin alpha-V
CHEMBL3660
 IC50 5.08 5.08 8300.0 1
PC-3
CHEMBL390
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-V/beta-5 IC50 = 6.5 nM 8.19 Displacement of [125I]echistatin from integrin alphaVbeta5 receptor after 3 hrs ... 19942441
Integrin alpha-V/beta-3 IC50 = 12.5 nM 7.9 Displacement of [125I]echistatin from integrin alphaVbeta3 receptor after 3 hrs ... 19942441
A2780 IC50 = 180.0 nM 6.75 Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay 19942441
A498 IC50 = 740.0 nM 6.13 Cytotoxicity against human A498 cells after 72 hrs by sulforhodamine B assay 19942441
Integrin alpha-V/beta-5 IC50 = 1800.0 nM 5.75 Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A2780 cel... 19942441
Integrin alpha-V/beta-3 IC50 = 3100.0 nM 5.51 Inhibition of integrin alphaVbeta3 receptor-mediated adhesion of human A498 cell... 19942441
Integrin alpha-V/beta-5 IC50 = 3100.0 nM 5.51 Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cell... 19942441
Integrin alpha-V IC50 = 8300.0 nM 5.08 Inhibition of integrin alphaV receptor-mediated adhesion of human PC3 cells to v... 19942441
PC-3 IC50 = 27000.0 nM 4.57 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 19942441

Literature References

PubMed DOI Target Context # Activities
19942441 10.1016/j.bmc.2009.11.019 Mus musculus 6
19942441 10.1016/j.bmc.2009.11.019 A2780 3
19942441 10.1016/j.bmc.2009.11.019 Integrin alpha-V/beta-5 3
19942441 10.1016/j.bmc.2009.11.019 A498 2
19942441 10.1016/j.bmc.2009.11.019 Integrin alpha-V/beta-3 2
19942441 10.1016/j.bmc.2009.11.019 PC-3 1
19942441 10.1016/j.bmc.2009.11.019 Integrin alpha-V 1

Data from ChEMBL 36 via Core Engine