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Compound Detail

CHEMBL1335812

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CCOC(=O)c1ccccc1NC(=O)CSc1ccc(-c2ccccn2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335812
Phase Preclinical
Structure Type MOL
InChI Key VOAHAWAMBGTABK-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
3.45
ALogP
7
HBA
1
HBD
94.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O3S
MW 394.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

EC50 2 meas. best 4.97
IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.29 5.29 5136.0 1
Unchecked
CHEMBL612545
 EC50 4.97 4.95 10809.0 2
Unchecked
CHEMBL612545
 IC50 4.63 4.63 23399.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 5136.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked EC50 = 10809.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 11678.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 23399.0 nM 4.63 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine