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Compound Detail

CHEMBL1300939

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COc1ccc(Cl)c2c3n[nH]c(SCc4ccccn4)nc-3nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1300939
Phase Preclinical
Structure Type MOL
InChI Key LZMWMIABIFUNNA-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.8
MW (Da)
3.81
ALogP
6
HBA
1
HBD
76.6
PSA (Ų)
0.56
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 C16H12ClN5OS
MW 357.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.13

Activity Summary

EC50 4 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.6 6.5167 249.0 3
H4
CHEMBL1075452
 EC50 4.6 4.6 25186.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 249.0 nM 6.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 287.0 nM 6.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 391.0 nM 6.41 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
H4 EC50 = 25186.0 nM 4.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine