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Compound Detail

CHEMBL4096357

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CC(C)(C)OC(=O)CCCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4096357
Phase Preclinical
Structure Type MOL
InChI Key UFIQWHNOUJYKRF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

493.0
MW (Da)
4.62
ALogP
6
HBA
3
HBD
113.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClN4O4S
MW 493.03
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.81

Activity Summary

EC50 1 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Danio rerio
CHEMBL613963
 EC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Danio rerio EC50 = 560.0 nM 6.25 Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... 28992413

Literature References

PubMed DOI Target Context # Activities
28992413 10.1021/acs.jmedchem.7b00932 Danio rerio 1

Data from ChEMBL 36 via Core Engine