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Compound Detail

CHEMBL409906

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CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409906
Phase Preclinical
Structure Type MOL
InChI Key SYLYMTXJTLMWLY-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
5.36
ALogP
7
HBA
2
HBD
104.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N3O4S
MW 499.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.65

Activity Summary

IC50 4 meas. best 5.3
EC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.54 5.54 2914.0 1
Unchecked
CHEMBL612545
 IC50 5.3 4.98 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2914.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of malate dehydrogenase 18333608
Unchecked IC50 = 22000.0 nM 4.66 Inhibition of beta-lactamase AmpC 18333608

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
18333608 10.1021/jm701500e Cruzipain 2

Data from ChEMBL 36 via Core Engine