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Compound Detail

CHEMBL1423463

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CCC(C)(C)c1ccc(OCCCC[n+]2ccccc2)c(C(C)(C)CC)c1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1423463
Phase Preclinical
Structure Type MOL
InChI Key WRCCVBUOMPMDJI-UHFFFAOYSA-M
Parent Compound CHEMBL1620477
Active Moiety CHEMBL1620477
2
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.6
MW (Da)
6.21
ALogP
1
HBA
0
HBD
13.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38BrNO
MW 448.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 12 meas. best 5.24
EC50 4 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.45 5.7725 357.0 4
Unchecked
CHEMBL612545
 IC50 5.24 4.567 5790.0 10
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 4.77 4.765 16922.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 357.0 nM 6.45 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 970.0 nM 6.01 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1200.0 nM 5.92 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 5790.0 nM 5.24 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 8650.0 nM 5.06 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Ubiquitin-conjugating enzyme E2 N IC50 = 16922.0 nM 4.77 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 17320.0 nM 4.76 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Unchecked IC50 = 18200.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 19220.0 nM 4.72 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked EC50 = 19680.0 nM 4.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked IC50 = 34930.0 nM 4.46 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 35270.0 nM 4.45 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 38890.0 nM 4.41 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 59700.0 nM 4.22 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of B-ce... -
Unchecked IC50 = 63380.0 nM 4.2 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 67854.0 nM 4.17 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine