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Compound Detail

CHEMBL2337554

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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](CCSC)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337554
Phase Preclinical
Structure Type MOL
InChI Key QPIROHVZMLYRNN-YRNJLPRFSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

961.1
MW (Da)
-2.18
ALogP
15
HBA
12
HBD
344.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C43H60N8O13S2
MW 961.13
Aromatic Rings 2
Heavy Atoms 66
NP-Likeness 0.75

Activity Summary

IC50 7 meas. best 8.52
EC50 2 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 7.988 3.0 5
Receptor-histidine kinase AgrC
CHEMBL4726
 IC50 8.51 8.49 3.1 2
ADMET
CHEMBL612558
 EC50 7.55 6.065 28.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 Inhibition of Staphylococcus aureus AgrC3 23294220
Unchecked IC50 = 3.0 nM 8.52 Agonist activity at AgrC-3 in Staphylococcus aureus incubated for 60 to 90 mins ... 31658413
Receptor-histidine kinase AgrC IC50 = 3.1 nM 8.51 Inhibition of AgrC in mid-exponential phase Staphylococcus aureus RN8463 assesse... 31658413
Receptor-histidine kinase AgrC IC50 = 3.4 nM 8.47 Inhibition of AgrC in mid-exponential phase Staphylococcus aureus SA502A assesse... 31658413
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Staphylococcus aureus RN6390B quorum sensing system AgrC-1 using c... 27585401
Unchecked IC50 = 25.0 nM 7.6 Inhibition of Staphylococcus aureus AgrC2 23294220
Unchecked IC50 = 25.0 nM 7.6 Inhibition of AgrC-2 in Staphylococcus aureus RN9372 incubated for 60 to 90 mins... 31658413
ADMET EC50 = 28.0 nM 7.55 Activation of Staphylococcus aureus AgrC1 23294220
ADMET EC50 = 26000.0 nM 4.58 Activation of Staphylococcus aureus AgrC4 23294220

Literature References

PubMed DOI Target Context # Activities
31658413 10.1021/acs.jmedchem.9b00798 Unchecked 4
31658413 10.1021/acs.jmedchem.9b00798 Receptor-histidine kinase AgrC 3
23294220 10.1021/jm3014635 Unchecked 2
23294220 10.1021/jm3014635 ADMET 2
27585401 10.1021/acs.jmedchem.6b00727 Unchecked 1

Data from ChEMBL 36 via Core Engine