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Compound Detail

CHEMBL1376861

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O=C(COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NC1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376861
Phase Preclinical
Structure Type MOL
InChI Key AWEVAFGPTHYXOX-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
4.48
ALogP
6
HBA
1
HBD
115.6
PSA (Ų)
0.21
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23ClN2O6
MW 458.90
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

EC50 6 meas. best 5.42
IC50 4 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.72 5.32 1903.5 3
HEK293
CHEMBL614818
 EC50 5.42 5.42 3784.0 1
BJ
CHEMBL614358
 EC50 5.36 5.2267 4409.0 3
Unchecked
CHEMBL612545
 EC50 5.35 5.35 4473.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 4.91 4.91 12390.0 1
Melanocortin receptor 4
CHEMBL259
 IC50 4.58 4.58 26557.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 1903.5 nM 5.72 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 3134.0 nM 5.5 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 3784.0 nM 5.42 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
BJ EC50 = 4409.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 4473.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4908.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 9861.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
E3 ubiquitin-protein ligase Mdm2 EC50 = 12390.0 nM 4.91 PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R... -
HEK293 IC50 = 18340.03 nM 4.74 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Melanocortin receptor 4 IC50 = 26557.0 nM 4.58 PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... -

Data from ChEMBL 36 via Core Engine