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Compound Detail

CHEMBL1313968

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O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1313968
Phase Preclinical
Structure Type MOL
InChI Key RPTBEJCGKVGUHU-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

499.4
MW (Da)
4.44
ALogP
6
HBA
0
HBD
76.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20Cl2N2O5
MW 499.35
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.36

Activity Summary

EC50 13 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.48 5.5142 331.0 12
Troponin, cardiac muscle
CHEMBL2095202
 EC50 5.95 5.95 1113.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 331.0 nM 6.48 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 722.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 722.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose HTS Response to Identify Inhibito... -
Troponin, cardiac muscle EC50 = 1113.0 nM 5.95 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked EC50 = 2139.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 2139.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... -
Unchecked EC50 = 2525.0 nM 5.6 PUBCHEM_BIOASSAY: Counterscreen for activators of the calcium sensitivity of car... -
Unchecked EC50 = 6154.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 6154.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Confirm Activators of 5... -
Unchecked EC50 = 6840.0 nM 5.17 PUBCHEM_BIOASSAY: Counterscreen for Fluorescence in GFP-Spectra Wavelengths Caus... -
Unchecked EC50 = 9059.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 12014.0 nM 4.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: HCS for Compounds that Up-Regulate Insulin Promoter Activity i... -

Data from ChEMBL 36 via Core Engine