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Compound Detail

CHEMBL2337556

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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(C)=O)CSC(=O)[C@H](CCSC)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2337556
Phase Preclinical
Structure Type MOL
InChI Key FVSSPXRBGMBSJS-CPQUMHSQSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

651.8
MW (Da)
0.22
ALogP
9
HBA
6
HBD
199.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41N5O8S2
MW 651.81
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 0.73

Activity Summary

IC50 2 meas. best 7.33
EC50 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.33 6.975 47.0 2
ADMET
CHEMBL612558
 EC50 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47.0 nM 7.33 Inhibition of Staphylococcus aureus AgrC2 23294220
Unchecked IC50 = 240.0 nM 6.62 Inhibition of Staphylococcus aureus AgrC3 23294220
ADMET EC50 = 5800.0 nM 5.24 Activation of Staphylococcus aureus AgrC1 23294220

Literature References

PubMed DOI Target Context # Activities
23294220 10.1021/jm3014635 Unchecked 2
23294220 10.1021/jm3014635 ADMET 1

Data from ChEMBL 36 via Core Engine