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Compound Detail

CHEMBL1543839

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O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1543839
Phase Preclinical
Structure Type MOL
InChI Key XUUFIOHTEHAJQL-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

333.6
MW (Da)
3.02
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.81
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 C12H7Cl3N2O3
MW 333.56
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.61

Activity Summary

EC50 5 meas. best 6.17
IC50 5 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.4 6.4 401.0 1
Protein RecA
CHEMBL1741171
 EC50 6.17 6.17 669.0 1
Unchecked
CHEMBL612545
 EC50 5.99 5.85 1036.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.92 5.92 1199.0 1
CHO
CHEMBL613853
 IC50 5.79 5.79 1639.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.7 5.7 1993.0 1
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.59 5.545 2581.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 401.0 nM 6.4 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Protein RecA EC50 = 669.0 nM 6.17 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 1036.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1069.0 nM 5.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Tyrosine-protein kinase JAK2 IC50 = 1199.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
CHO IC50 = 1639.0 nM 5.79 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Heat shock factor protein 1 EC50 = 1993.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 2568.0 nM 5.59 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Sphingosine 1-phosphate receptor 2 IC50 = 2581.0 nM 5.59 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Sphingosine 1-phosphate receptor 2 IC50 = 3153.0 nM 5.5 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -

Data from ChEMBL 36 via Core Engine