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Compound Detail

CHEMBL1510156

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CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1510156
Phase Preclinical
Structure Type MOL
InChI Key YUKMHBBXSAOJDN-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

384.3
MW (Da)
3.27
ALogP
4
HBA
1
HBD
64.0
PSA (Ų)
0.87
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 C18H23Cl2N3O2
MW 384.31
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

IC50 5 meas. best 5.97
EC50 4 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 7.33 7.33 47.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.97 5.97 1066.3 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 5.81 5.81 1550.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.67 5.625 2140.0 2
G-protein coupled receptor 55
CHEMBL1075322
 IC50 5.41 5.41 3924.4 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.19 5.19 6480.0 1
Unchecked
CHEMBL612545
 EC50 5.19 5.13 6407.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 47.0 nM 7.33 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
G-protein coupled receptor 35 IC50 = 1066.27 nM 5.97 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High conte... -
E3 ubiquitin-protein ligase Mdm2 EC50 = 1550.0 nM 5.81 PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R... -
Kappa-type opioid receptor IC50 = 2140.0 nM 5.67 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Kappa-type opioid receptor IC50 = 2630.0 nM 5.58 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
G-protein coupled receptor 55 IC50 = 3924.42 nM 5.41 PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of... -
Unchecked EC50 = 6407.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Delta-type opioid receptor IC50 = 6480.0 nM 5.19 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -
Unchecked EC50 = 8552.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine