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Compound Detail

CHEMBL4173177

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C[C@@H](NC(=N)N)C[C@H]1C(=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)N1C[C@@H](NC(=N)N)C[C@H]1C(=O)NCCC(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173177
Phase Preclinical
Structure Type MOL
InChI Key BDMYRMVARGYMPC-XIQIEEFNSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

1649.9
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C69H120N34O14
MW 1649.94

Activity Summary

IC50 8 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudomonas aeruginosa
CHEMBL348
 IC50 7.04 7.04 92.0 1
Escherichia coli
CHEMBL354
 IC50 6.98 6.98 105.0 1
Bacillus subtilis
CHEMBL359
 IC50 6.87 6.87 135.0 1
Staphylococcus aureus
CHEMBL352
 IC50 6.64 6.64 227.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.3 5.8625 500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudomonas aeruginosa IC50 = 92.0 nM 7.04 Antibacterial activity against Pseudomonas aeruginosa NCIM 2036 after 8 hrs by s... 29738954
Escherichia coli IC50 = 105.0 nM 6.98 Antibacterial activity against Escherichia coli NCIM 2688 after 8 hrs by serial ... 29738954
Bacillus subtilis IC50 = 135.0 nM 6.87 Antibacterial activity against Bacillus subtilis NCIM 2079 after 12 hrs by seria... 29738954
Staphylococcus aureus IC50 = 227.0 nM 6.64 Antibacterial activity against Staphylococcus aureus NCIM 2010 after 12 hrs by s... 29738954
Mycobacterium tuberculosis IC50 = 500.0 nM 6.3 Antitubercular activity against dormant stage of Mycobacterium tuberculosis H37R... 29738954
Mycobacterium tuberculosis IC50 = 500.0 nM 6.3 Antitubercular activity against multidrug-resistant dormant stage of Mycobacteri... 29738954
Mycobacterium tuberculosis IC50 = 1320.0 nM 5.88 Antitubercular activity against multidrug-resistant active stage of Mycobacteriu... 29738954
Mycobacterium tuberculosis IC50 = 10600.0 nM 4.97 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 2
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 Bacillus subtilis 2
29738954 10.1016/j.ejmech.2018.04.039 Staphylococcus aureus 2
29738954 10.1016/j.ejmech.2018.04.039 Staphylococcus epidermidis 2
29738954 10.1016/j.ejmech.2018.04.039 HeLa 1

Data from ChEMBL 36 via Core Engine