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Compound Detail

CHEMBL1350043

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Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1350043
Phase Preclinical
Structure Type MOL
InChI Key JASULDRJKSUGFU-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
5.11
ALogP
3
HBA
1
HBD
52.9
PSA (Ų)
0.85
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N2OS
MW 324.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.65

Activity Summary

EC50 4 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.76 6.45 174.0 3
H4
CHEMBL1075452
 EC50 5.11 5.11 7756.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 174.0 nM 6.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation to Identify Activato... -
Unchecked EC50 = 375.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
Unchecked EC50 = 689.0 nM 6.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Activators o... -
H4 EC50 = 7756.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine