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Compound Detail

CHEMBL469036

ENNIATIN B
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CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469036
Name ENNIATIN B
Phase Preclinical
Structure Type MOL
InChI Key MIZMDSVSLSIMSC-VYLWARHZSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

639.8
MW (Da)
3.15
ALogP
9
HBA
0
HBD
139.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H57N3O9
MW 639.83
Aromatic Rings 0
Heavy Atoms 45
NP-Likeness 0.57

Activity Summary

EC50 5 meas. best 6.43
IC50 1 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.43 5.736 374.0 5
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7262.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 374.0 nM 6.43 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 853.0 nM 6.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3219.0 nM 5.49 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 3657.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 5624.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 7262.0 nM 5.14 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -

Literature References

PubMed DOI Target Context # Activities
15165149 10.1021/np0340448 Botrytis cinerea 2
24175613 10.1021/np400589h Staphylococcus aureus 2
24175613 10.1021/np400589h Pseudomonas aeruginosa 1
24175613 10.1021/np400589h Escherichia coli 1
24175613 10.1021/np400589h Enterococcus faecalis 1
24175613 10.1021/np400589h Streptococcus pneumoniae 1
24175613 10.1021/np400589h Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine