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Compound Detail

CHEMBL1587031

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OC(CNCCC1C=Nc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1587031
Phase Preclinical
Structure Type MOL
InChI Key BZBBUEQNTMIIJL-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.4
MW (Da)
5.94
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23Cl2N3O
MW 452.39
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

EC50 9 meas. best 5.57
IC50 2 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.74 5.74 1819.0 1
Unchecked
CHEMBL612545
 EC50 5.57 5.2525 2700.0 4
BJ
CHEMBL614358
 EC50 5.36 5.3033 4360.0 3
Protein RecA
CHEMBL1741171
 EC50 5.02 5.02 9520.0 1
HEK293
CHEMBL614818
 IC50 4.99 4.99 10196.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 4.94 4.94 11423.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1819.0 nM 5.74 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Unchecked EC50 = 2700.0 nM 5.57 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2729.0 nM 5.56 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 4360.0 nM 5.36 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 5299.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 5423.0 nM 5.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 9100.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Protein RecA EC50 = 9520.0 nM 5.02 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
HEK293 IC50 = 10196.0 nM 4.99 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
ATP-dependent molecular chaperone HSP82 EC50 = 11423.0 nM 4.94 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 14339.0 nM 4.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Data from ChEMBL 36 via Core Engine