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Compound Detail

CHEMBL1415156

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N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12

Basic Information

ChEMBL ID CHEMBL1415156
Phase Preclinical
Structure Type MOL
InChI Key NGFYSVJWYNOJNU-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.3
MW (Da)
5.05
ALogP
6
HBA
1
HBD
96.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H12BrN5O2
MW 458.28
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

IC50 11 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
IC50 5.69 5.69 2030.0 1
Plectin
CHEMBL1293240
IC50 5.43 5.43 3734.3 1
Sentrin-specific protease 7
CHEMBL1741213
IC50 5.43 5.43 3690.0 1
Sentrin-specific protease 8
CHEMBL1741207
IC50 5.34 5.34 4550.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
IC50 5.29 5.29 5079.0 1
Unchecked
CHEMBL612545
IC50 5.21 5.21 6240.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 5.14 5.14 7220.0 1
Aminopeptidase N
CHEMBL4117
IC50 4.64 4.64 22900.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
IC50 4.54 4.54 29094.0 1
Caspase-3
CHEMBL2334
IC50 4.53 4.53 29600.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
IC50 4.01 4.01 96900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 2030.0 nM 5.69 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 3690.0 nM 5.43 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Plectin IC50 = 3734.32 nM 5.43 PUBCHEM_BIOASSAY: HTS TR-FRET-based dose response confirmatory assay for Siah-1.... -
Sentrin-specific protease 8 IC50 = 4550.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 5079.0 nM 5.29 PUBCHEM_BIOASSAY: Counterscreen for agonists of nuclear receptor subfamily 2, gr... -
Unchecked IC50 = 6240.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 7220.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Aminopeptidase N IC50 = 22900.0 nM 4.64 PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 29094.0 nM 4.54 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Caspase-3 IC50 = 29600.0 nM 4.53 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Dual specificity protein phosphatase 6 IC50 = 96900.0 nM 4.01 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine