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Compound Detail

CHEMBL3196728

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COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3196728
Phase Preclinical
Structure Type MOL
InChI Key GHMMMPFXCQHEHS-KEBDBYFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
3.58
ALogP
4
HBA
2
HBD
72.8
PSA (Ų)
0.43
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 C18H17N3O2S
MW 339.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.99 6.99 102.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 102.0 nM 6.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -

Data from ChEMBL 36 via Core Engine