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Compound Detail

CHEMBL41177

SQUAMOCIN
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CCCCCC[C@H](O)CCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41177
Name SQUAMOCIN
Phase Preclinical
Structure Type MOL
InChI Key DAEFUOXKPZLQMM-AUDZWCKFSA-N
15
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H66O7
MW 622.93
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.82

Activity Summary

IC50 15 meas. best 10.05
EC50 2 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.05 9.555 0.1 2
ADMET
CHEMBL612558
 EC50 9.62 9.62 0.2 1
MCF7
CHEMBL387
 IC50 9.3 9.3 0.5 1
Mitochondrial complex I; NADH oxidoreductase
CHEMBL614865
 IC50 9.23 9.23 0.6 1
SGC-7901
CHEMBL614909
 IC50 9.14 9.14 0.7 1
Unchecked
CHEMBL612545
 IC50 9.11 9.11 0.8 1
HeLa
CHEMBL399
 IC50 8.01 8.01 9.7 1
Vero
CHEMBL391
 EC50 7.8 7.8 16.0 1
4T1
CHEMBL612589
 IC50 6.44 6.44 360.0 1
HCT-116
CHEMBL394
 IC50 5.92 5.92 1200.0 1
L1210
CHEMBL386
 IC50 5.87 5.87 1350.0 1
OVCAR-3
CHEMBL614213
 IC50 5.35 5.35 4500.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.34 5.34 4600.0 1
CWR22R
CHEMBL612657
 IC50 5.19 5.19 6400.0 1
P815
CHEMBL614226
 IC50 4.7 4.7 19800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.09 nM 10.05 Cytotoxicity against human SMMC-7541 cells after 72 hrs by MTT assay 19285863
ADMET EC50 = 0.24 nM 9.62 Cytotoxic activity against human epidermoid carcinoma cells (KB) 10780917
MCF7 IC50 = 0.5 nM 9.3 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19285863
Mitochondrial complex I; NADH oxidoreductase IC50 = 0.59 nM 9.23 Inhibition of NADH oxidase activity. 11123988
SGC-7901 IC50 = 0.73 nM 9.14 Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay 19285863
Unchecked IC50 = 0.77 nM 9.11 Inhibition of NADH decylubiquinone (DB) oxidoreductase activity. 11123988
NON-PROTEIN TARGET IC50 = 0.87 nM 9.06 Cytotoxicity against human A-5408 cells after 72 hrs by MTT assay 19285863
HeLa IC50 = 9.7 nM 8.01 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19285863
Vero EC50 = 16.0 nM 7.8 Cytotoxic activity against african green monkey (Cercopithecus aethiops) kidney ... 10780917
4T1 IC50 = 360.0 nM 6.44 Cytotoxicity against mouse 4T1 cells expressing biotin receptor after 72 hrs by ... 24308999
HCT-116 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 38237151
L1210 IC50 = 1350.0 nM 5.87 Cytotoxicity against mouse L1210 cells after 72 hrs by MTT assay 24308999
OVCAR-3 IC50 = 4500.0 nM 5.35 Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability... 38237151
MDA-MB-435 IC50 = 4600.0 nM 5.34 Cytotoxicity against human MDAMB-435 cells assessed as reduction in cell viabili... 38237151
CWR22R IC50 = 6400.0 nM 5.19 Cytotoxicity against human 22Rv1 cells assessed as reduction in cell viability m... 38237151
P815 IC50 = 19800.0 nM 4.7 Cytotoxicity against mouse P815 cells expressing biotin receptor after 72 hrs by... 24308999

Literature References

PubMed DOI Target Context # Activities
10869199 10.1021/np990328+ Salmonella typhimurium 42
- 10.1584/jpestics.16.93 Callosobruchus chinensis 4
10869199 10.1021/np990328+ Myzus persicae 3
10869199 10.1021/np990328+ Spodoptera littoralis 3
11123988 10.1021/jm000911j Unchecked 3
24308999 10.1016/j.ejmech.2013.11.012 L1210 3
19285863 10.1016/j.bmcl.2009.02.105 NON-PROTEIN TARGET 2
10869199 10.1021/np990328+ Leptinotarsa decemlineata 2
12852747 10.1021/jm020548b KB 2
11123988 10.1021/jm000911j Mitochondrial complex I; NADH oxidoreductase 2
10780917 10.1021/jm990568m ADMET 1
10780917 10.1021/jm990568m L1210 1
10780917 10.1021/jm990568m Vero 1
12852747 10.1021/jm020548b SK-MEL-2 1
12852747 10.1021/jm020548b 1A9 1
38237151 10.1021/acs.jnatprod.3c00838 CWR22R 1
12852747 10.1021/jm020548b CAKI-1 1
12852747 10.1021/jm020548b HCT-8 1
12852747 10.1021/jm020548b HOS 1
12852747 10.1021/jm020548b PC-3 1

Data from ChEMBL 36 via Core Engine