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Compound Detail

CHEMBL4585680

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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585680
Phase Preclinical
Structure Type MOL
InChI Key JLGBYRWPXVFXTK-QBPNXMCYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

3374.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C161H290N50O28
MW 3374.41

Activity Summary

IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.64 5.64 2295.0 1
Unchecked
CHEMBL612545
 IC50 4.97 4.97 10650.0 1
HEK-293T
CHEMBL3706568
 IC50 4.72 4.72 19210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2295.0 nM 5.64 Cytotoxicity against mouse RAW264.7 cells assessed as cell death after 18 to 24 ... 30742437
Unchecked IC50 = 10650.0 nM 4.97 Cytotoxicity against IPECJ2 cells assessed as cell death after 18 to 24 hrs by M... 30742437
HEK-293T IC50 = 19210.0 nM 4.72 Cytotoxicity against HEK293T cells assessed as cell death after 18 to 24 hrs by ... 30742437

Literature References

PubMed DOI Target Context # Activities
30742437 10.1021/acs.jmedchem.8b01348 Escherichia coli 38
30742437 10.1021/acs.jmedchem.8b01348 Pseudomonas aeruginosa 13
30742437 10.1021/acs.jmedchem.8b01348 Unchecked 10
30742437 10.1021/acs.jmedchem.8b01348 Salmonella typhimurium 4
30742437 10.1021/acs.jmedchem.8b01348 Acinetobacter baumannii 2
30742437 10.1021/acs.jmedchem.8b01348 Klebsiella pneumoniae 2
30742437 10.1021/acs.jmedchem.8b01348 Erythrocyte 2
30742437 10.1021/acs.jmedchem.8b01348 RAW264.7 2
30742437 10.1021/acs.jmedchem.8b01348 HEK-293T 2
30742437 10.1021/acs.jmedchem.8b01348 Chymotrypsin 2
30742437 10.1021/acs.jmedchem.8b01348 Trypsin 1

Data from ChEMBL 36 via Core Engine