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Compound Detail

CHEMBL1335843

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Br.CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1335843
Phase Preclinical
Structure Type MOL
InChI Key MLHAYSJHCPVGKV-UHFFFAOYSA-N
Parent Compound CHEMBL1616035
Active Moiety CHEMBL1616035
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.67
ALogP
7
HBA
2
HBD
79.8
PSA (Ų)
0.76
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 C14H14BrN5OS2
MW 412.34
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -2.27

Activity Summary

EC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.23 5.23 5872.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 5872.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine