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Compound Detail

CHEMBL1518672

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CC1CCN(c2nc3ccc(C(=O)O)cc3s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1518672
Phase Preclinical
Structure Type MOL
InChI Key XEXLJHXWQVDFRD-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
3.23
ALogP
4
HBA
1
HBD
53.4
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O2S
MW 276.36
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.89

Activity Summary

EC50 5 meas. best 6.57
IC50 4 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 6.57 6.57 268.0 1
Nucleic Acid
CHEMBL345
 EC50 6.46 6.46 350.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.41 6.41 389.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 6.15 6.15 710.0 1
Unchecked
CHEMBL612545
 IC50 5.88 5.635 1330.0 2
Jurkat
CHEMBL397
 IC50 5.74 5.74 1820.0 1
HEK293
CHEMBL614818
 EC50 4.9 4.89 12520.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 268.0 nM 6.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Nucleic Acid EC50 = 350.0 nM 6.46 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Nuclear factor NF-kappa-B complex EC50 = 389.0 nM 6.41 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
DNA damage-inducible transcript 3 protein IC50 = 710.0 nM 6.15 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked IC50 = 1330.0 nM 5.88 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Jurkat IC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of b... -
Unchecked IC50 = 4090.0 nM 5.39 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
HEK293 EC50 = 12520.0 nM 4.9 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
HEK293 EC50 = 13090.0 nM 4.88 PUBCHEM_BIOASSAY: Cytotoxicity assay in HEK293 cells. (Class of assay: confirmat... -

Data from ChEMBL 36 via Core Engine