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Compound Detail

CHEMBL2323216

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COC1=C(OC)C(=O)C(CCCCCCCCCC[N+](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)=C(C)C1=O.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323216
Phase Preclinical
Structure Type MOL
InChI Key SDJLKUJGKXJGRR-UHFFFAOYSA-M
Parent Compound CHEMBL2365948
Active Moiety CHEMBL2365948
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

608.8
MW (Da)
8.89
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H50BrNO4
MW 688.75
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness 0.64

Activity Summary

IC50 4 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.7 5.61 2000.0 2
Unchecked
CHEMBL612545
 IC50 4.85 4.56 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 23432053
HL-60 IC50 = 3000.0 nM 5.52 Antiproliferative activity against human mitochondrial gene-knockout HL60 cells ... 23432053
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of tPMET complex in human HL60 cells after 30 mins by WST-1/mPMS redu... 23432053
Unchecked IC50 = 54000.0 nM 4.27 Inhibition of tPMET complex in human mitochondrial gene-knockout HL60 cells afte... 23432053

Literature References

PubMed DOI Target Context # Activities
23432053 10.1021/jm301585z HL-60 3
23432053 10.1021/jm301585z Unchecked 2

Data from ChEMBL 36 via Core Engine