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Compound Detail

CHEMBL1538056

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COc1ccc2nc(NC(=O)Nc3ccccc3OC)sc2c1

Basic Information

ChEMBL ID CHEMBL1538056
Phase Preclinical
Structure Type MOL
InChI Key PUCRNHFWTVNVPZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.96
ALogP
5
HBA
2
HBD
72.5
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 C16H15N3O3S
MW 329.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.23

Activity Summary

EC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 5.36 5.36 4399.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4399.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -

Data from ChEMBL 36 via Core Engine