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Compound Detail

CHEMBL1565767

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CN(C)Cc1cc(O)c(CN(C)C)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1565767
Phase Preclinical
Structure Type MOL
InChI Key QAPHUXJGSNSWPK-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.22
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H20N2O2
MW 224.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.01

Activity Summary

IC50 5 meas. best 5.69
EC50 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 5.69 5.14 2030.0 2
Zinc finger protein mex-5
CHEMBL1293319
 EC50 5.24 5.24 5825.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.65 4.65 22300.0 1
Glucose-6-phosphate 1-dehydrogenase
CHEMBL5347
 IC50 4.46 4.46 34700.0 1
Hexokinase HKDC1
CHEMBL1741200
 IC50 4.3 4.3 49600.0 1
Polyadenylate-binding protein 1
CHEMBL1293286
 IC50 4.29 4.29 50700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 2030.0 nM 5.69 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Zinc finger protein mex-5 EC50 = 5825.0 nM 5.24 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 22300.0 nM 4.65 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 25600.0 nM 4.59 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate 1-dehydrogenase IC50 = 34700.0 nM 4.46 PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... -
Hexokinase HKDC1 IC50 = 49600.0 nM 4.3 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Polyadenylate-binding protein 1 IC50 = 50700.0 nM 4.29 PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetyla... -

Data from ChEMBL 36 via Core Engine