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Compound Detail

CHEMBL4176131

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1C[C@@H](C(=O)NCCC(N)=O)N(CCCNC(=N)N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176131
Phase Preclinical
Structure Type MOL
InChI Key KFQQBKNFBNGUFW-ZOOWYRFPSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1711.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C72H131N35O14
MW 1711.07

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 8.15 8.15 7.0 1
Escherichia coli
CHEMBL354
 IC50 8.1 8.1 8.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 8.03 8.03 9.3 1
Bacillus subtilis
CHEMBL359
 IC50 8.03 8.03 9.3 1
Staphylococcus epidermidis
CHEMBL353
 IC50 8.0 8.0 10.0 1
Enterobacter sp.
CHEMBL612402
 IC50 7.89 7.89 13.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.89 5.7375 1280.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 7.0 nM 8.15 Antibacterial activity against Staphylococcus aureus NCIM 2010 after 12 hrs by s... 29738954
Escherichia coli IC50 = 8.0 nM 8.1 Antibacterial activity against Escherichia coli NCIM 2688 after 8 hrs by serial ... 29738954
Pseudomonas aeruginosa IC50 = 9.3 nM 8.03 Antibacterial activity against Pseudomonas aeruginosa NCIM 2036 after 8 hrs by s... 29738954
Bacillus subtilis IC50 = 9.3 nM 8.03 Antibacterial activity against Bacillus subtilis NCIM 2079 after 12 hrs by seria... 29738954
Staphylococcus epidermidis IC50 = 10.0 nM 8.0 Antibacterial activity against Staphylococcus epidermidis NCIM 5270 after 12 hrs... 29738954
Enterobacter sp. IC50 = 13.0 nM 7.89 Antibacterial activity against Enterobacter sp. NCIM 5392 after 8 hrs by serial ... 29738954
Mycobacterium tuberculosis IC50 = 1280.0 nM 5.89 Antitubercular activity against multidrug-resistant dormant stage of Mycobacteri... 29738954
Mycobacterium tuberculosis IC50 = 1850.0 nM 5.73 Antitubercular activity against multidrug-resistant active stage of Mycobacteriu... 29738954
Mycobacterium tuberculosis IC50 = 1970.0 nM 5.71 Antitubercular activity against dormant stage of Mycobacterium tuberculosis H37R... 29738954
Mycobacterium tuberculosis IC50 = 2420.0 nM 5.62 Antitubercular activity against active stage of Mycobacterium tuberculosis H37Ra... 29738954

Literature References

PubMed DOI Target Context # Activities
29738954 10.1016/j.ejmech.2018.04.039 Mycobacterium tuberculosis 8
29738954 10.1016/j.ejmech.2018.04.039 Escherichia coli 3
29738954 10.1016/j.ejmech.2018.04.039 Staphylococcus aureus 3
29738954 10.1016/j.ejmech.2018.04.039 Pseudomonas aeruginosa 2
29738954 10.1016/j.ejmech.2018.04.039 Enterobacter sp. 2
29738954 10.1016/j.ejmech.2018.04.039 Staphylococcus epidermidis 2
29738954 10.1016/j.ejmech.2018.04.039 Bacillus subtilis 2
29738954 10.1016/j.ejmech.2018.04.039 HeLa 1

Data from ChEMBL 36 via Core Engine