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Compound Detail

CHEMBL1376516

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CCOC(=O)C1=C(c2ccccc2)N=C(N)NC1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376516
Phase Preclinical
Structure Type MOL
InChI Key BWYRPRZTCGCYPG-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.0
MW (Da)
4.86
ALogP
7
HBA
2
HBD
95.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClN3O4
MW 491.98
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.54

Activity Summary

EC50 4 meas. best 4.84
IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.34 5.07 4550.0 2
HEK293
CHEMBL614818
 IC50 4.89 4.89 12998.0 1
Protein RecA
CHEMBL1741171
 EC50 4.84 4.84 14300.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.84 4.84 14600.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.6 4.6 25010.0 1
Insulin-degrading enzyme
CHEMBL1293287
 EC50 4.37 4.325 42517.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4550.0 nM 5.34 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
HEK293 IC50 = 12998.0 nM 4.89 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Protein RecA EC50 = 14300.0 nM 4.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Apoptotic protease-activating factor 1 IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 15800.0 nM 4.8 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Heat shock factor protein 1 EC50 = 25010.0 nM 4.6 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Insulin-degrading enzyme EC50 = 42517.0 nM 4.37 PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dos... -
Insulin-degrading enzyme EC50 = 52109.0 nM 4.28 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine