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Compound Detail

CHEMBL1337500

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O=c1cc(-c2c(F)c(F)c(F)c(F)c2F)oc2c(F)c(F)c(F)c(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1337500
Phase Preclinical
Structure Type MOL
InChI Key ZFKBSGGDYDUQHX-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.1
MW (Da)
4.71
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15HF9O2
MW 384.15
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.20

Activity Summary

EC50 7 meas. best 6.28
IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.28 5.7867 520.0 6
Protein RecA
CHEMBL1741171
 EC50 5.54 5.54 2920.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.4 5.4 3980.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.33 5.33 4690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 520.0 nM 6.28 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 663.0 nM 6.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1036.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 2656.0 nM 5.58 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Protein RecA EC50 = 2920.0 nM 5.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 3372.0 nM 5.47 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
DNA damage-inducible transcript 3 protein IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
X-box-binding protein 1 IC50 = 4690.0 nM 5.33 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked EC50 = 5953.0 nM 5.22 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -

Data from ChEMBL 36 via Core Engine