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Compound Detail

CHEMBL1496705

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CCCCCCCCCCOC(=O)C[n+]1c(COc2ccc(C)cc2)n(C)c2ccccc21.[Cl-]

Basic Information

ChEMBL ID CHEMBL1496705
Phase Preclinical
Structure Type MOL
InChI Key ZRENFQNCGQQLHI-UHFFFAOYSA-M
Parent Compound CHEMBL1622570
Active Moiety CHEMBL1622570
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
6.04
ALogP
4
HBA
0
HBD
44.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39ClN2O3
MW 487.08
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.37

Activity Summary

IC50 9 meas. best 5.14
EC50 7 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 5.63 5.55 2360.0 2
Streptokinase A
CHEMBL1293228
EC50 5.25 5.25 5673.0 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.21 5.21 6202.0 1
HEK293
CHEMBL614818
IC50 5.14 5.14 7281.0 1
Streptococcus
CHEMBL612313
EC50 5.1 5.1 7921.0 1
Unchecked
CHEMBL612545
IC50 4.98 4.7429 10510.0 7
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 4.97 4.97 10800.0 1
Protein RecA
CHEMBL1741171
EC50 4.93 4.93 11700.0 1
Insulin-degrading enzyme
CHEMBL1293287
EC50 4.77 4.77 16931.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2360.0 nM 5.63 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 3370.0 nM 5.47 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Streptokinase A EC50 = 5673.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 6202.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
HEK293 IC50 = 7281.0 nM 5.14 PUBCHEM_BIOASSAY: Counterscreen for activators of insulin-degrading enzyme (IDE)... -
Streptococcus EC50 = 7921.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 10510.0 nM 4.98 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Apoptotic protease-activating factor 1 IC50 = 10800.0 nM 4.97 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Protein RecA EC50 = 11700.0 nM 4.93 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 16591.0 nM 4.78 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Insulin-degrading enzyme EC50 = 16931.0 nM 4.77 PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-ba... -
Unchecked IC50 = 18310.0 nM 4.74 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18800.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 19800.0 nM 4.7 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 21000.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 25810.0 nM 4.59 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine