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Compound Detail

CHEMBL4082641

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C[N+]1(C2CCc3c(sc(NC(=O)Nc4ccc(Cl)cc4)c3C(N)=O)C2)CCC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082641
Phase Preclinical
Structure Type MOL
InChI Key XCBVPYUOOZPWHV-UHFFFAOYSA-N
Parent Compound CHEMBL4117282
Active Moiety CHEMBL4117282
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.0
MW (Da)
3.85
ALogP
3
HBA
3
HBD
84.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClIN4O2S
MW 546.86
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Danio rerio
CHEMBL613963
 EC50 5.41 5.41 3920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Danio rerio EC50 = 3920.0 nM 5.41 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