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Compound Detail

CHEMBL1477061

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Cc1ccc(C(=O)NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1477061
Phase Preclinical
Structure Type MOL
InChI Key AVHYTXJNAXLTFO-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
2.74
ALogP
6
HBA
2
HBD
73.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O
MW 366.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.83

Activity Summary

IC50 10 meas. best 6.08
EC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.08 5.86 838.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.76 5.44 1740.0 2
Unchecked
CHEMBL612545
 EC50 5.64 5.64 2298.0 1
Unchecked
CHEMBL612545
 IC50 5.56 5.56 2740.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 5.39 5.39 4104.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.36 5.35 4390.0 2
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.29 5.29 5080.0 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 4.19 4.19 64048.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 6 IC50 = 838.0 nM 6.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 1740.0 nM 5.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 2298.0 nM 5.64 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Sentrin-specific protease 6 IC50 = 2300.0 nM 5.64 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Unchecked IC50 = 2740.0 nM 5.56 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Serine/threonine-protein phosphatase IC50 = 4104.0 nM 5.39 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Sentrin-specific protease 8 IC50 = 4390.0 nM 5.36 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 8 IC50 = 4600.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Apoptotic protease-activating factor 1 IC50 = 5080.0 nM 5.29 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sentrin-specific protease 7 IC50 = 7680.0 nM 5.12 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 64048.0 nM 4.19 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based bioche... -

Data from ChEMBL 36 via Core Engine