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Compound Detail

CHEMBL4165612

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165612
Phase Preclinical
Structure Type MOL
InChI Key YMIUDTLBICQCPE-SLDPLAMOSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

1201.5
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C60H84N10O14S
MW 1201.45

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-638
CHEMBL614935
 IC50 8.0 7.4 10.0 2
HCT-116
CHEMBL394
 IC50 7.96 7.405 11.0 2
SK-HEP1
CHEMBL614912
 IC50 7.85 7.62 14.0 2
K562
CHEMBL385
 IC50 7.68 7.225 21.0 2
A549
CHEMBL392
 IC50 7.64 7.18 23.0 2
MDA-MB-231
CHEMBL400
 IC50 6.46 6.43 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-638 IC50 = 10.0 nM 8.0 Cytotoxicity against human SNU638 cells after 72 hrs by sulforhodamine B assay 29893558
HCT-116 IC50 = 11.0 nM 7.96 Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay 29893558
SK-HEP1 IC50 = 14.0 nM 7.85 Cytotoxicity against human SKHEP1 cells after 72 hrs by sulforhodamine B assay 29893558
K562 IC50 = 21.0 nM 7.68 Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B assay 29893558
A549 IC50 = 23.0 nM 7.64 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 29893558
SK-HEP1 IC50 = 41.0 nM 7.39 Cytotoxicity against human SKHEP1 cells after 72 hrs by sulforhodamine B assay 29893558
HCT-116 IC50 = 140.0 nM 6.85 Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay 29893558
SNU-638 IC50 = 160.0 nM 6.8 Cytotoxicity against human SNU638 cells after 72 hrs by sulforhodamine B assay 29893558
K562 IC50 = 170.0 nM 6.77 Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B assay 29893558
A549 IC50 = 190.0 nM 6.72 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 29893558
MDA-MB-231 IC50 = 350.0 nM 6.46 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... 29893558
MDA-MB-231 IC50 = 400.0 nM 6.4 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... 29893558

Literature References

PubMed DOI Target Context # Activities
29893558 10.1021/acs.jnatprod.8b00121 Unchecked 4
29893558 10.1021/acs.jnatprod.8b00121 Bacillus spizizenii 2
29893558 10.1021/acs.jnatprod.8b00121 Trichophyton mentagrophytes 2
29893558 10.1021/acs.jnatprod.8b00121 Trichophyton rubrum 2
29893558 10.1021/acs.jnatprod.8b00121 Aspergillus fumigatus 2
29893558 10.1021/acs.jnatprod.8b00121 Candida albicans 2
29893558 10.1021/acs.jnatprod.8b00121 Escherichia coli 2
29893558 10.1021/acs.jnatprod.8b00121 Salmonella typhimurium 2
29893558 10.1021/acs.jnatprod.8b00121 Proteus vulgaris 2
29893558 10.1021/acs.jnatprod.8b00121 Micrococcus luteus 2
29893558 10.1021/acs.jnatprod.8b00121 MDA-MB-231 2
29893558 10.1021/acs.jnatprod.8b00121 Staphylococcus aureus 2
29893558 10.1021/acs.jnatprod.8b00121 Sodium/potassium-transporting ATPase 2
29893558 10.1021/acs.jnatprod.8b00121 SNU-638 2
29893558 10.1021/acs.jnatprod.8b00121 SK-HEP1 2
29893558 10.1021/acs.jnatprod.8b00121 A549 2
29893558 10.1021/acs.jnatprod.8b00121 HCT-116 2
29893558 10.1021/acs.jnatprod.8b00121 K562 2

Data from ChEMBL 36 via Core Engine