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Compound Detail

CHEMBL4073801

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CC(C)N1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4073801
Phase Preclinical
Structure Type MOL
InChI Key JPYAHRHAFUUHKR-UHFFFAOYSA-N
Parent Compound CHEMBL4115980
Active Moiety CHEMBL4115980
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.9
MW (Da)
3.91
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.74
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 C18H22Cl2N4O2S
MW 429.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.16

Activity Summary

EC50 1 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Danio rerio
CHEMBL613963
 EC50 5.83 5.83 1490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Danio rerio EC50 = 1490.0 nM 5.83 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