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Compound Detail

CHEMBL1384702

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COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1

Basic Information

ChEMBL ID CHEMBL1384702
Phase Preclinical
Structure Type MOL
InChI Key YKGNFJJJTAQTNP-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
4.31
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H11F3O5
MW 400.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.07

Activity Summary

EC50 7 meas. best 7.08
IC50 6 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
EC50 7.08 7.08 82.5 1
Streptokinase A
CHEMBL1293228
EC50 5.7 5.7 1993.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.65 5.65 2259.0 1
Unchecked
CHEMBL612545
IC50 5.62 5.4167 2390.0 3
Unchecked
CHEMBL612545
EC50 5.59 5.57 2553.0 2
Heat shock factor protein 1
CHEMBL5313
EC50 5.57 5.57 2675.0 1
Streptococcus
CHEMBL612313
EC50 5.31 5.31 4925.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.28 5.28 5290.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
IC50 5.02 5.02 9460.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
IC50 4.57 4.57 27100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 82.5 nM 7.08 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Streptokinase A EC50 = 1993.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2259.0 nM 5.65 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked IC50 = 2390.0 nM 5.62 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Unchecked EC50 = 2553.0 nM 5.59 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Heat shock factor protein 1 EC50 = 2675.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2807.0 nM 5.55 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 3050.0 nM 5.52 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Streptococcus EC50 = 4925.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Apoptotic protease-activating factor 1 IC50 = 5290.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 7860.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
DNA damage-inducible transcript 3 protein IC50 = 9460.0 nM 5.02 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 27100.0 nM 4.57 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine