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Compound Detail

CHEMBL1523206

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C[S+]([O-])c1nc(-c2ccc(Br)cc2)cc(-c2ccccc2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1523206
Phase Preclinical
Structure Type MOL
InChI Key GIJMFAXZRUVIID-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
4.79
ALogP
3
HBA
0
HBD
59.7
PSA (Ų)
0.60
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 C19H13BrN2OS
MW 397.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

EC50 9 meas. best 5.75
IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 IC50 5.89 5.89 1284.0 1
Unchecked
CHEMBL612545
 EC50 5.75 5.4667 1780.0 6
BJ
CHEMBL614358
 EC50 5.62 5.4767 2410.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 IC50 = 1284.0 nM 5.89 PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... -
Unchecked EC50 = 1780.0 nM 5.75 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 2180.0 nM 5.66 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
BJ EC50 = 2410.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2906.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3044.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3408.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 5130.0 nM 5.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 5375.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 7722.0 nM 5.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine