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Compound Detail

CHEMBL1486214

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O=C(Sc1cccc2cccnc12)c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1486214
Phase Preclinical
Structure Type MOL
InChI Key SVAGCAFOMRRHDH-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
4.93
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrNOS
MW 344.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 6.29
EC50 5 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.48 5.27 328.0 3
Unchecked
CHEMBL612545
 IC50 6.29 5.206 514.0 5
Unchecked
CHEMBL612545
 EC50 5.61 5.055 2478.0 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.46 5.46 3507.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 5.18 5.18 6650.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 328.0 nM 6.48 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked IC50 = 513.97 nM 6.29 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 2478.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 3210.0 nM 5.49 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Type-1 angiotensin II receptor IC50 = 3507.0 nM 5.46 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked IC50 = 3610.0 nM 5.44 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 6650.0 nM 5.18 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Kappa-type opioid receptor IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
BJ EC50 = 12660.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 27100.0 nM 4.57 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 31756.0 nM 4.5 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
BJ EC50 = 36811.0 nM 4.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 57800.0 nM 4.24 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine