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Compound Detail

CHEMBL1430094

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COc1ccc(C(=O)Nc2nc3ccccc3s2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1430094
Phase Preclinical
Structure Type MOL
InChI Key OKYSLUGVEDMPMA-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.57
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.80
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 C16H14N2O3S
MW 314.37
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.93

Activity Summary

EC50 6 meas. best 6.62
IC50 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.66 6.11 220.0 3
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.62 6.62 241.0 1
Unchecked
CHEMBL612545
 EC50 5.81 5.475 1539.0 2
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.63 5.63 2345.0 1
BJ
CHEMBL614358
 EC50 5.24 5.0833 5765.0 3
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.23 5.23 5920.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.15 5.15 7130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 220.0 nM 6.66 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of bot... -
Luciferin 4-monooxygenase EC50 = 241.0 nM 6.62 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked IC50 = 275.0 nM 6.56 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -
Unchecked EC50 = 1539.0 nM 5.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Krueppel-like factor 5 IC50 = 2345.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 5798.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5765.0 nM 5.24 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 5920.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 7130.0 nM 5.15 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Unchecked EC50 = 7196.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 7688.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -
BJ EC50 = 17078.0 nM 4.77 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine