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Compound Detail

CHEMBL1321398

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Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1321398
Phase Preclinical
Structure Type MOL
InChI Key QWZLBLDNRUUYQI-UHFFFAOYSA-M
Parent Compound CHEMBL1314065
Active Moiety CHEMBL1314065
4
Targets
13
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.7
MW (Da)
6.38
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H44ClNO2
MW 462.12
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 11 meas. best 5.05
EC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.93 5.86 1180.0 2
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.05 5.035 8920.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 4.83 4.83 14900.0 1
Unchecked
CHEMBL612545
 IC50 4.77 4.5643 16820.0 7
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1180.0 nM 5.93 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1610.0 nM 5.79 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Ubiquitin-conjugating enzyme E2 N IC50 = 8920.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 9492.0 nM 5.02 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Bcl-2-related protein A1 IC50 = 14900.0 nM 4.83 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Unchecked IC50 = 16820.0 nM 4.77 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18240.0 nM 4.74 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Apoptotic protease-activating factor 1 IC50 = 21300.0 nM 4.67 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 26870.0 nM 4.57 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 31830.0 nM 4.5 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 31642.0 nM 4.5 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 34580.0 nM 4.46 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 39100.0 nM 4.41 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine