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Compound Detail

CHEMBL1370471

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CCCCCCCCCCOC(=O)C[n+]1c(COc2ccccc2C)n(C)c2ccccc21.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1370471
Phase Preclinical
Structure Type MOL
InChI Key HBGGXKCNMVJMIB-UHFFFAOYSA-M
Parent Compound CHEMBL1616821
Active Moiety CHEMBL1616821
4
Targets
9
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 -0.35

Activity Summary

IC50 5 meas. best 5.07
EC50 4 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.17 6.03 680.0 2
Protein RecA
CHEMBL1741171
 EC50 5.14 5.14 7260.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 5.07 5.07 8530.0 1
Opioid receptors; mu & delta
CHEMBL2095149
 EC50 4.98 4.98 10495.0 1
Unchecked
CHEMBL612545
 IC50 4.98 4.8625 10420.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 680.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Protein RecA EC50 = 7260.0 nM 5.14 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Apoptotic protease-activating factor 1 IC50 = 8530.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Opioid receptors; mu & delta EC50 = 10495.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Unchecked IC50 = 10420.0 nM 4.98 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 12100.0 nM 4.92 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Unchecked IC50 = 13200.0 nM 4.88 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 21313.0 nM 4.67 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine