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Compound Detail

CHEMBL1208572

SALINOMYCIN
🧪 Phase II
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🧪 Phase II
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1208572
Name SALINOMYCIN
Phase Phase II
Structure Type MOL
InChI Key KQXDHUJYNAXLNZ-XQSDOZFQSA-N

Known Names

E716 Procoxacin Salinomicina Salinomycin Salinomycine
40
Targets
97
Activities
2
Assay Types
17
PK Parameters
20
Publications
5
Known Names

Molecular Properties

751.0
MW (Da)
6.19
ALogP
10
HBA
4
HBD
161.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -mycin; sal-

Extended Properties

Molecular Formula C42H70O11
MW 751.01
Aromatic Rings 0
Heavy Atoms 53
NP-Likeness 2.16

Activity Summary

IC50 92 meas. best 7.0
EC50 5 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 6.188 100.0 5
A2780
CHEMBL614004
 IC50 6.8 6.8 160.0 1
HEK293
CHEMBL614818
 IC50 6.71 6.595 195.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.62 6.62 240.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.54 5.8927 290.0 11
HeLa
CHEMBL399
 IC50 6.5 5.4833 320.0 3
MV4-11
CHEMBL613835
 IC50 6.48 6.48 330.0 1
LoVo
CHEMBL614721
 IC50 6.44 6.2033 360.0 6
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.42 6.42 380.0 1
Influenza A virus H3N2
CHEMBL2366902
 EC50 6.4 6.4 400.0 1
HL-60
CHEMBL383
 IC50 6.36 6.1733 440.0 3
MDA-MB-231
CHEMBL400
 IC50 6.3 5.5117 500.0 6
JIMT-1
CHEMBL4296443
 IC50 6.28 6.085 520.0 4
MCF7
CHEMBL387
 IC50 6.23 5.6671 590.0 7
SK-BR-3
CHEMBL613834
 IC50 6.05 6.05 890.0 2
HT-29
CHEMBL384
 IC50 5.99 5.83 1030.0 5
Influenza A virus
CHEMBL613740
 EC50 5.72 5.65 1900.0 2
HGC-27
CHEMBL1075463
 IC50 5.59 5.4233 2570.0 3
2008
CHEMBL612818
 IC50 5.5 5.3167 3200.0 3
SW480
CHEMBL612544
 IC50 5.42 5.42 3770.0 1
4T1
CHEMBL612589
 IC50 5.42 5.42 3780.0 2
TCF4-CTNNB1 complex
CHEMBL3885541
 IC50 5.41 5.41 3860.0 1
Leishmania donovani
CHEMBL367
 EC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 IC50 5.4 5.1333 3980.0 3
MIA PaCa-2
CHEMBL614725
 IC50 5.3 5.3 5030.0 1
A-431
CHEMBL614069
 IC50 5.28 5.28 5270.0 1
MKN-45
CHEMBL614354
 IC50 5.19 5.19 6490.0 1
HCCLM3
CHEMBL5465453
 IC50 5.1 5.1 7990.0 1
BALB/3T3
CHEMBL613876
 IC50 5.03 4.6825 9330.0 4
SK-OV-3/CDDP
CHEMBL6066773
 IC50 4.99 4.99 10270.0 1
SMMC-7721
CHEMBL613831
 IC50 4.92 4.92 12040.0 1
SK-OV-3
CHEMBL614925
 IC50 4.91 4.91 12420.0 1
Caco-2
CHEMBL614058
 IC50 4.89 4.845 12990.0 2
BEAS-2B
CHEMBL4296403
 IC50 4.88 4.88 13070.0 1
HepG2
CHEMBL395
 IC50 4.61 4.61 24500.0 1
ACHN
CHEMBL614519
 IC50 4.58 4.58 26030.0 1
CAL-27
CHEMBL1075408
 IC50 4.52 4.52 30150.0 1
Schistosoma mansoni
CHEMBL612893
 IC50 4.49 4.49 32600.0 1
U-87 MG
CHEMBL614247
 IC50 4.41 4.41 38700.0 1
MCF-10A
CHEMBL614321
 IC50 4.34 4.34 46000.0 2
DU-145
CHEMBL613508
 IC50 4.33 4.33 47060.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2130.0 ng.hr.mL-1 Mus musculus
AUC 62.1 ng.hr.mL-1 Mus musculus
AUC 80.2 ng.hr.mL-1 Mus musculus
AUC 196.1 ng.hr.mL-1 Mus musculus
AUC 250.8 ng.hr.mL-1 Mus musculus
AUC 1310.0 ng.hr.mL-1 Mus musculus
AUC 1374.0 ng.hr.mL-1 Mus musculus
AUC 2374.0 ng.hr.mL-1 Mus musculus
AUC 2813.0 ng.hr.mL-1 Mus musculus
CL 13.67 mL.min-1.kg-1 Mus musculus
CL 6.167 mL.min-1.kg-1 Mus musculus
Cmax 688.94 nM Mus musculus
Cmax 17.58 nM Mus musculus
Cmax 54.59 nM Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 2.0 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Antiproliferative activity against HMLER cells by MTT assay Breast cancer stem c... 30684870
A2780 IC50 = 160.0 nM 6.8 Antitumor activity against CD44 negative human A2780 cells assessed as reduction... 39067438
HEK293 IC50 = 195.0 nM 6.71 Cytotoxicity against HEK293 cells assessed as cell growth inhibition after 72 hr... 29466777
SARS-CoV-2 IC50 = 240.0 nM 6.62 Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in ... -
NON-PROTEIN TARGET IC50 = 290.0 nM 6.54 Antiproliferative activity against human HL60 cells assessed as growth inhibitio... 25644674
HeLa IC50 = 320.0 nM 6.5 Antiproliferative activity against human HeLa cells by MTT assay 30684870
HEK293 IC50 = 329.5 nM 6.48 Cytotoxicity against doxycycline inducible T-Rex/K-Ras G12V HEK293 cells assesse... 29466777
MV4-11 IC50 = 330.0 nM 6.48 Antiproliferative activity against human MV4-11 cells after 72 hrs 26163197
LoVo IC50 = 360.0 nM 6.44 Antiproliferative activity against human LoVo cells assessed as growth inhibitio... 25644674
NON-PROTEIN TARGET EC50 = 380.0 nM 6.42 Antiproliferative activity against human VCaP cells 23063400
Influenza A virus H3N2 EC50 = 400.0 nM 6.4 Antiviral activity against Influenza A virus (A/Hong Kong/7/1987(H3N2)) infected... 31103901
HL-60 IC50 = 440.0 nM 6.36 Cytotoxicity against human HL60 cells incubated for 72 hrs by MTT assay 23079523
LoVo IC50 = 440.0 nM 6.36 Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay 30025346
LoVo IC50 = 440.0 nM 6.36 Antiproliferative activity against human LoVo cells by SRB assay 30684870
MDA-MB-231 IC50 = 500.0 nM 6.3 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 33650861
NON-PROTEIN TARGET IC50 = 520.0 nM 6.28 Cytotoxicity against human JIMT1 cells after 72 hrs by MTT assay 27326340
LoVo IC50 = 530.0 nM 6.28 Antiproliferative activity against human LoVo cells after 72 hrs 26163197
JIMT-1 IC50 = 520.0 nM 6.28 Antiproliferative activity against human JIMT1 cells by MTT assay 30684870
JIMT-1 IC50 = 520.0 nM 6.28 Antiproliferative activity against human JIMT1 cells 30684870
HL-60 IC50 = 580.0 nM 6.24 Cytotoxicity against human HL60 cells assessed as cell growth inhibition after 4... 29466777

Literature References

PubMed DOI Target Context # Activities
22721714 10.1016/j.bmcl.2012.05.081 Staphylococcus aureus 29
18195061 10.1128/aac.01041-07 Mus musculus 28
31476112 10.15252/emmm.201809930 Breast cancer cell line 24
31476112 10.15252/emmm.201809930 SUM-159-PT 17
25644674 10.1016/j.ejmech.2015.01.045 Staphylococcus aureus 14
24631190 10.1016/j.bmcl.2014.02.042 Staphylococcus epidermidis 12
25644674 10.1016/j.ejmech.2015.01.045 Staphylococcus epidermidis 12
30025346 10.1016/j.ejmech.2018.07.021 Unchecked 9
15922595 10.1016/j.bmcl.2005.04.060 Gallus gallus 8
32147358 10.1016/j.bmcl.2020.127062 Staphylococcus epidermidis 7
29466777 10.1016/j.ejmech.2018.02.004 Unchecked 7
32147358 10.1016/j.bmcl.2020.127062 Staphylococcus aureus 7
25891104 10.1016/j.bmcl.2015.03.085 Staphylococcus epidermidis 6
18195061 10.1128/aac.01041-07 ADMET 6
25644674 10.1016/j.ejmech.2015.01.045 NON-PROTEIN TARGET 5
1895303 10.1021/jm00113a024 Gallus gallus 5
28651817 10.1016/j.ejmech.2017.06.030 Unchecked 5
28177244 10.1021/acs.jmedchem.6b01773 BT-474 4
23079523 10.1016/j.bmcl.2012.09.068 BALB/3T3 4
22721714 10.1016/j.bmcl.2012.05.081 Staphylococcus epidermidis 4

Data from ChEMBL 36 via Core Engine