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Compound Detail

CHEMBL1566928

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CCN(CC)c1ccc2c(Cl)c(Br)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1566928
Phase Preclinical
Structure Type MOL
InChI Key QYVHPITUKBNDGT-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

330.6
MW (Da)
4.06
ALogP
3
HBA
0
HBD
33.5
PSA (Ų)
0.80
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 C13H13BrClNO2
MW 330.61
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.67

Activity Summary

EC50 5 meas. best 5.68
IC50 4 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.68 5.5075 2080.0 4
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 IC50 5.6 5.48 2530.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.56 5.56 2752.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.76 13650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2080.0 nM 5.68 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Sphingosine 1-phosphate receptor 2 IC50 = 2530.0 nM 5.6 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Antagonists of the S1P2 Rec... -
Heat shock factor protein 1 EC50 = 2752.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 2955.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 3100.0 nM 5.51 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Sphingosine 1-phosphate receptor 2 IC50 = 4371.0 nM 5.36 PUBCHEM_BIOASSAY: Counterscreen for S1P2 Antagonists: Dose Response Cell-Based S... -
Unchecked EC50 = 4883.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 13650.0 nM 4.87 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked IC50 = 22620.0 nM 4.65 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine