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Compound Detail

CHEMBL1361883

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CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1361883
Phase Preclinical
Structure Type MOL
InChI Key VCLQGBDYJSBCHS-UHFFFAOYSA-N
Parent Compound CHEMBL1618580
Active Moiety CHEMBL1618580
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
4.69
ALogP
6
HBA
0
HBD
59.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H41ClN2O4
MW 505.10
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 5.82
EC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.82 5.5333 1526.0 3
HEK293
CHEMBL614818
 EC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1526.0 nM 5.82 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2483.0 nM 5.61 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 IC50 = 6721.35 nM 5.17 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
HEK293 EC50 = 15900.0 nM 4.8 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -

Data from ChEMBL 36 via Core Engine