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Compound Detail

CHEMBL1336269

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COc1ccc(NC(=O)C#Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1336269
Phase Preclinical
Structure Type MOL
InChI Key LDVRUGKDDZWJJO-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.69
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.83
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 C16H13NO2
MW 251.28
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.81

Activity Summary

IC50 4 meas. best 5.84
EC50 3 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.72 5.605 192.0 2
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 5.84 5.47 1440.0 2
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.22 5.22 6060.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.17 5.17 6800.0 1
H4
CHEMBL1075452
 EC50 4.66 4.66 22134.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 192.0 nM 6.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1440.0 nM 5.84 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 6060.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 6800.0 nM 5.17 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 8010.0 nM 5.1 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -
H4 EC50 = 22134.0 nM 4.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 32609.0 nM 4.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -

Data from ChEMBL 36 via Core Engine