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Compound Detail

CHEMBL1996360

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COC(=O)Cn1/c(=N/C(=O)c2cc(-c3cccs3)nc3ccccc23)sc2cc(S(N)(=O)=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1996360
Phase Preclinical
Structure Type MOL
InChI Key INPYONXVGKZYDY-PNHLSOANSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
3.54
ALogP
9
HBA
1
HBD
133.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N4O5S3
MW 538.63
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -2.46

Activity Summary

IC50 2 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 5.16 6881.0 1
H9c2
CHEMBL614576
 IC50 4.55 4.55 28240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6881.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 28240.0 nM 4.55 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine