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Compound Detail

CHEMBL379179

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COc1ccc(-c2nc3ccccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379179
Phase Preclinical
Structure Type MOL
InChI Key PYRWEZBEXFMUHH-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
3.24
ALogP
2
HBA
1
HBD
37.9
PSA (Ų)
0.73
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 C14H12N2O
MW 224.26
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.97

Activity Summary

EC50 6 meas. best 5.57
IC50 2 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 5.57 5.57 2720.0 1
BJ
CHEMBL614358
 EC50 5.07 4.81 8491.0 3
Unchecked
CHEMBL612545
 EC50 5.03 5.03 9354.0 1
Rattus norvegicus
CHEMBL376
 IC50 4.97 4.97 10600.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 4.75 4.75 18000.0 1
HT-1080
CHEMBL614580
 EC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 2720.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
BJ EC50 = 8491.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 9354.0 nM 5.03 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Rattus norvegicus IC50 = 10600.0 nM 4.97 Spasmolytic activity in Wistar rat ileum 16784847
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 18000.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
BJ EC50 = 19121.0 nM 4.72 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
HT-1080 EC50 = 20300.0 nM 4.69 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... -
BJ EC50 = 22672.0 nM 4.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
16784847 10.1016/j.bmcl.2006.05.082 Rattus norvegicus 3
26976506 10.1016/j.bmc.2016.03.012 Unchecked 2
23711920 10.1016/j.bmcl.2013.05.004 NON-PROTEIN TARGET 2
23711920 10.1016/j.bmcl.2013.05.004 Bacillus cereus 2
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus epidermidis 2
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus aureus 2
23711920 10.1016/j.bmcl.2013.05.004 Escherichia coli 2
38636128 10.1016/j.ejmech.2024.116402 Core antigen 1
38636128 10.1016/j.ejmech.2024.116402 Hepatitis B virus 1
38636128 10.1016/j.ejmech.2024.116402 HepG2 1
23711920 10.1016/j.bmcl.2013.05.004 Radical scavenging activity 1
23711920 10.1016/j.bmcl.2013.05.004 Pseudomonas aeruginosa 1
23711920 10.1016/j.bmcl.2013.05.004 NIH3T3 1
- 10.1007/s00044-012-0375-5 Leishmania major 1
- 10.1007/s00044-012-0178-8 Staphylococcus aureus 1
- 10.1007/s00044-012-0178-8 Enterococcus faecalis 1
- 10.1007/s00044-012-0178-8 Bacillus cereus 1
- 10.1007/s00044-012-0178-8 Escherichia coli 1
- 10.1007/s00044-012-0178-8 Salmonella typhi 1
- 10.1007/s00044-012-0178-8 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine