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Compound Detail

CHEMBL1872457

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Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1872457
Phase Preclinical
Structure Type MOL
InChI Key NTXCGRMMYZSAGT-DEDYPNTBSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.53
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.42
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 C19H24N6O2
MW 368.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 8 meas. best 5.82
EC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Intestinal-type alkaline phosphatase
CHEMBL3151
 IC50 5.82 5.82 1510.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.59 5.59 2560.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.98 4.98 10500.0 2
Unchecked
CHEMBL612545
 IC50 4.97 4.735 10700.0 2
Unchecked
CHEMBL612545
 EC50 4.88 4.725 13200.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 4.4 4.32 39700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Intestinal-type alkaline phosphatase IC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ... -
Apoptotic protease-activating factor 1 IC50 = 2560.0 nM 5.59 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sentrin-specific protease 6 IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 6 IC50 = 10500.0 nM 4.98 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Unchecked IC50 = 10700.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked EC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked EC50 = 27000.0 nM 4.57 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -
Unchecked IC50 = 31950.0 nM 4.5 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Sentrin-specific protease 7 IC50 = 39700.0 nM 4.4 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -
Sentrin-specific protease 7 IC50 = 58100.0 nM 4.24 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific ... -

Data from ChEMBL 36 via Core Engine