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Compound Detail

CHEMBL1500686

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COc1ccc(Cn2c(SCc3ccccc3C)nc3cc(OC)c(OC)cc3c2=N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1500686
Phase Preclinical
Structure Type MOL
InChI Key WBZYJUTYGQVPOY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.19
ALogP
7
HBA
1
HBD
69.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O3S
MW 461.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

EC50 5 meas. best 5.42
IC50 3 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.65 5.65 2236.0 1
Unchecked
CHEMBL612545
 EC50 5.42 5.1375 3815.0 4
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.05 5.05 8860.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 5.03 5.03 9391.0 1
HEK293
CHEMBL614818
 IC50 4.73 4.73 18538.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2236.0 nM 5.65 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 3815.0 nM 5.42 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4851.0 nM 5.31 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
DNA damage-inducible transcript 3 protein IC50 = 8860.0 nM 5.05 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Insulin-degrading enzyme EC50 = 9391.0 nM 5.03 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Unchecked EC50 = 9650.0 nM 5.01 PUBCHEM_BIOASSAY: Dose response counterscreen for uHTS small molecule activators... -
Unchecked EC50 = 15500.0 nM 4.81 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
HEK293 IC50 = 18538.0 nM 4.73 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -

Data from ChEMBL 36 via Core Engine