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Compound Detail

CHEMBL223643

VALINOMYCIN
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CC(C)[C@@H]1NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223643
Name VALINOMYCIN
Phase Preclinical
Structure Type MOL
InChI Key FCFNRCROJUBPLU-DNDCDFAISA-N
12
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

1111.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C54H90N6O18
MW 1111.34

Activity Summary

IC50 14 meas. best 10.0
EC50 2 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW-620
CHEMBL612262
 IC50 10.0 10.0 0.1 1
C6
CHEMBL614657
 IC50 9.4 9.4 0.4 1
HepG2
CHEMBL395
 IC50 9.1 9.1 0.8 1
NCI-H460
CHEMBL396
 IC50 9.0 9.0 1.0 1
HeLa
CHEMBL399
 IC50 9.0 9.0 1.0 1
MIA PaCa-2
CHEMBL614725
 IC50 9.0 9.0 1.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 8.49 8.49 3.2 1
MCF7
CHEMBL387
 IC50 6.3 6.025 500.0 2
SARS-CoV
CHEMBL4303836
 IC50 6.07 6.07 850.0 1
Bile salt export pump
CHEMBL6020
 IC50 5.81 5.5833 1560.0 3
SARS-CoV
CHEMBL4303836
 EC50 5.79 5.79 1630.0 1
A2780
CHEMBL614004
 IC50 5.66 5.66 2180.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW-620 IC50 = 0.1 nM 10.0 Antiproliferative activity against SW620 cells after 72 hrs by MTT assay 17300184
C6 IC50 = 0.4 nM 9.4 Cytotoxicity against rat C6 cells after 72 hrs by MTT assay 24900628
HepG2 IC50 = 0.8 nM 9.1 Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay 24900628
NCI-H460 IC50 = 1.0 nM 9.0 Antiproliferative activity against H460 cells after 72 hrs by MTT assay 17300184
HeLa IC50 = 1.0 nM 9.0 Antiproliferative activity against HeLa cells after 72 hrs by MTT assay 17300184
MIA PaCa-2 IC50 = 1.0 nM 9.0 Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay 17300184
Trypanosoma brucei brucei EC50 = 3.2 nM 8.49 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 30234295
MCF7 IC50 = 500.0 nM 6.3 Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay 17300184
SARS-CoV IC50 = 850.0 nM 6.07 Antiviral activity against SARS-CoV infected in African green monkey Vero E6 cel... 32845145
Bile salt export pump IC50 = 1560.0 nM 5.81 Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as... 23956101
Bile salt export pump IC50 = 1600.0 nM 5.8 Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane ves... 20829430
SARS-CoV EC50 = 1630.0 nM 5.79 Antiviral activity against SARS coronavirus in Vero E6 cells assessed as inhibit... 17663539
MCF7 IC50 = 1770.0 nM 5.75 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 24900628
A2780 IC50 = 2180.0 nM 5.66 Cytotoxicity against human A2780 cells after 72 hrs by MTT assay 24900628
ATP-dependent translocase ABCB1 IC50 = 3200.0 nM 5.5 TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells 11743742
Bile salt export pump IC50 = 7200.0 nM 5.14 TP_TRANSPORTER: increase in dihydrofluorescein intracellular accumulation (dihyd... 12739759

Literature References

PubMed DOI Target Context # Activities
17300184 10.1021/jm061162u MIA PaCa-2 14
24900628 10.1021/ml400300q MCF7 7
19564371 10.1128/aac.00550-09 Mycobacterium tuberculosis 6
17663539 10.1021/jm070295s SARS-CoV 5
24900628 10.1021/ml400300q C6 5
24900628 10.1021/ml400300q A2780 5
24900628 10.1021/ml400300q HepG2 4
19564371 10.1128/aac.00550-09 Mycobacterium tuberculosis variant bovis BCG 2
12739759 10.1023/a:1023278211849 Bile salt export pump 2
22682300 10.1016/j.bmc.2012.05.025 Quinolone resistance protein NorA 2
17682096 10.1128/aac.00423-07 Trypanosoma brucei 1
19226154 10.1021/np800603u SF-268 1
19226154 10.1021/np800603u MCF7 1
19226154 10.1021/np800603u BXPC-3 1
19226154 10.1021/np800603u P388 1
38522346 10.1016/j.bmc.2024.117695 Unchecked 1
17663539 10.1021/jm070295s Vero 1
17300184 10.1021/jm061162u MCF7 1
17300184 10.1021/jm061162u SW-620 1
17300184 10.1021/jm061162u HeLa 1

Data from ChEMBL 36 via Core Engine