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Compound Detail

CHEMBL1427637

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COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1427637
Phase Preclinical
Structure Type MOL
InChI Key HWFYFSNVLANFJX-UHFFFAOYSA-N
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.72
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.70
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 C19H21N3O2
MW 323.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.21

Activity Summary

EC50 9 meas. best 5.72
IC50 8 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.08 5.52 824.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.77 5.77 1711.0 1
Unchecked
CHEMBL612545
 EC50 5.72 5.3457 1893.0 7
Protein RecA
CHEMBL1741171
 EC50 5.36 5.36 4390.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 5.2 5.2 6280.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.04 5.04 9210.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.91 4.91 12200.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.83 4.83 14800.0 1
H4
CHEMBL1075452
 EC50 4.1 4.1 79525.0 1
Caspase-3
CHEMBL2334
 IC50 4.05 4.05 88400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 824.0 nM 6.08 PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... -
Tyrosine-protein kinase JAK2 IC50 = 1711.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... -
Unchecked EC50 = 1893.0 nM 5.72 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2489.0 nM 5.6 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 3397.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Protein RecA EC50 = 4390.0 nM 5.36 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 4590.0 nM 5.34 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Sentrin-specific protease 6 IC50 = 6280.0 nM 5.2 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 6890.0 nM 5.16 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 8160.0 nM 5.09 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 9193.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Sentrin-specific protease 7 IC50 = 9210.0 nM 5.04 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked IC50 = 10900.0 nM 4.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 12200.0 nM 4.91 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sentrin-specific protease 8 IC50 = 14800.0 nM 4.83 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
H4 EC50 = 79525.0 nM 4.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Caspase-3 IC50 = 88400.0 nM 4.05 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine