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Compound Detail

CHEMBL3191962

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CCN(CC)c1ccc(/C=N/NC(=O)c2ccoc2C)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3191962
Phase Preclinical
Structure Type MOL
InChI Key SWHBSYCKEVBSRH-WOJGMQOQSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.90
ALogP
5
HBA
2
HBD
78.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3
MW 315.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.69

Activity Summary

EC50 10 meas. best 6.11
IC50 5 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sentrin-specific protease 7
CHEMBL1741213
 IC50 6.12 6.12 757.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.11 6.11 785.0 1
Unchecked
CHEMBL612545
 EC50 6.08 5.3 830.0 6
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.07 6.07 849.0 1
Caspase-3
CHEMBL2334
 IC50 6.03 6.03 942.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.88 5.74 1330.0 2
BJ
CHEMBL614358
 EC50 5.52 5.1733 3016.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sentrin-specific protease 7 IC50 = 757.0 nM 6.12 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Luciferin 4-monooxygenase EC50 = 785.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 830.0 nM 6.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Sentrin-specific protease 6 IC50 = 849.0 nM 6.07 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Caspase-3 IC50 = 942.0 nM 6.03 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
Sentrin-specific protease 8 IC50 = 1330.0 nM 5.88 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Unchecked EC50 = 2063.0 nM 5.69 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Sentrin-specific protease 8 IC50 = 2532.0 nM 5.6 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
BJ EC50 = 3016.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 3587.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
BJ EC50 = 6416.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 6961.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7383.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
BJ EC50 = 15557.0 nM 4.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 51687.0 nM 4.29 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -

Data from ChEMBL 36 via Core Engine