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Compound Detail

CHEMBL4211294

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CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4211294
Phase Preclinical
Structure Type MOL
InChI Key HWCVTYJVEWESOJ-XREWKEJESA-N
7
Targets
11
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

2892.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C117H179N35O39S6
MW 2892.33

Activity Summary

IC50 8 meas. best 5.72
Ki 2 meas. best 10.7
EC50 1 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine protease 1
CHEMBL3769
 Ki 10.7 10.7 0.0 1
Melanocortin receptor 4
CHEMBL259
 Ki 7.54 7.54 29.0 1
Cell membrane
CHEMBL2364031
 EC50 7.03 7.03 94.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.63 1900.0 2
U-87 MG
CHEMBL614247
 IC50 5.49 5.23 3210.0 3
SH-SY5Y
CHEMBL614910
 IC50 5.25 5.235 5560.0 2
U-251
CHEMBL615022
 IC50 4.96 4.96 10880.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine protease 1 Ki = 0.02 nM 10.7 Inhibition of bovine beta-trypsin incubated for 5 mins using BAPNA as substrate ... 29110985
Melanocortin receptor 4 Ki = 29.0 nM 7.54 Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK cell membr... 29851477
Cell membrane EC50 = 94.0 nM 7.03 Induction of bacterial inner membrane permeabilization in Escherichia coli asses... 36525646
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of anti-human CD3/CD28/mAbs-stimulated human T-lymphocutes proliferat... 33397096
Unchecked IC50 = 2900.0 nM 5.54 Antiproliferative activity against human PBMC cells assessed as cell growth inhi... 35660515
U-87 MG IC50 = 3210.0 nM 5.49 Cytotoxicity against human U-87 MG cells by sulforhodamine B assay 35044783
SH-SY5Y IC50 = 5560.0 nM 5.25 Cytotoxicity against human SH-SY5Y cells using best fit nonlinear regression ana... 35044783
SH-SY5Y IC50 = 6050.0 nM 5.22 Cytotoxicity against human SH-SY5Y cells assessed as cell viability using raw in... 35044783
U-87 MG IC50 = 7970.0 nM 5.1 Cytotoxicity against human U-87 MG cells assessed as cell viability using raw in... 35044783
U-87 MG IC50 = 7930.0 nM 5.1 Cytotoxicity against human U-87 MG cells using best fit nonlinear regression ana... 35044783
U-251 IC50 = 10880.0 nM 4.96 Cytotoxicity against human U-251 cells by sulforhodamine B assay 35044783

Literature References

PubMed DOI Target Context # Activities
35044783 10.1021/acs.jnatprod.1c00595 U-87 MG 5
35044783 10.1021/acs.jnatprod.1c00595 SH-SY5Y 4
29851477 10.1021/acs.jmedchem.8b00378 Unchecked 3
36525646 10.1021/acs.jnatprod.2c00674 Escherichia coli 3
36525646 10.1021/acs.jnatprod.2c00674 U-937 2
36525646 10.1021/acs.jnatprod.2c00674 Pseudomonas aeruginosa 2
35420805 10.1021/acs.jmedchem.2c00094 ADMET 2
36525646 10.1021/acs.jnatprod.2c00674 Cell membrane 1
29110985 10.1016/j.bmcl.2017.10.051 Serine protease 1 1
36525646 10.1021/acs.jnatprod.2c00674 Candida albicans 1
36525646 10.1021/acs.jnatprod.2c00674 Staphylococcus aureus 1
35660515 10.1016/j.bmcl.2022.128806 Unchecked 1
35044783 10.1021/acs.jnatprod.1c00595 U-251 1
33397096 10.1021/acs.jnatprod.0c01069 HUVEC 1
33397096 10.1021/acs.jnatprod.0c01069 HT-29 1
33397096 10.1021/acs.jnatprod.0c01069 Unchecked 1
33570395 10.1021/acs.jnatprod.0c01065 Erythrocyte 1
33570395 10.1021/acs.jnatprod.0c01065 HUVEC 1
33570395 10.1021/acs.jnatprod.0c01065 MDA-MB-231 1
33570395 10.1021/acs.jnatprod.0c01065 PC-3 1

Data from ChEMBL 36 via Core Engine