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Compound Detail

CHEMBL5590247

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590247
Phase Preclinical
Structure Type MOL
InChI Key KHVAAOOYKOIGTL-FUZWNRAYSA-N
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

3725.7
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C174H307N49O40
MW 3725.67

Activity Summary

IC50 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 5.3 5.3 5000.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1
RAW264.7
CHEMBL612557
 IC50 4.6 4.6 25000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 5000.0 nM 5.3 Cytotoxicity against human HaCaT cells incubated for 24 hrs by MTT assay 39116273
A549 IC50 = 18000.0 nM 4.75 Cytotoxicity against human A549 cells incubated for 24 hrs by MTT assay 39116273
RAW264.7 IC50 = 25000.0 nM 4.6 Cytotoxicity against mouse RAW264.7 cells incubated for 24 hrs by MTT assay 39116273

Literature References

PubMed DOI Target Context # Activities
39116273 10.1021/acs.jmedchem.4c00912 Acinetobacter baumannii 6
39116273 10.1021/acs.jmedchem.4c00912 ADMET 6
39116273 10.1021/acs.jmedchem.4c00912 Escherichia coli 5
39116273 10.1021/acs.jmedchem.4c00912 Staphylococcus aureus 5
39116273 10.1021/acs.jmedchem.4c00912 Klebsiella pneumoniae 3
39116273 10.1021/acs.jmedchem.4c00912 Mus musculus 3
39116273 10.1021/acs.jmedchem.4c00912 Lipid bilayer 2
39116273 10.1021/acs.jmedchem.4c00912 Pseudomonas aeruginosa 2
39116273 10.1021/acs.jmedchem.4c00912 Staphylococcus carnosus 1
39116273 10.1021/acs.jmedchem.4c00912 Erythrocyte 1
39116273 10.1021/acs.jmedchem.4c00912 HaCaT 1
39116273 10.1021/acs.jmedchem.4c00912 A549 1
39116273 10.1021/acs.jmedchem.4c00912 RAW264.7 1
39116273 10.1021/acs.jmedchem.4c00912 Enterococcus faecium 1

Data from ChEMBL 36 via Core Engine