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Compound Detail

CHEMBL2323212

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COC1=C(OC)C(=O)C(CCCCCCCCCCn2cc[n+](C)c2)=C(C)C1=O.CS(=O)(=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323212
Phase Preclinical
Structure Type MOL
InChI Key NYJUMJKVDHDRQN-UHFFFAOYSA-M
Parent Compound CHEMBL2365858
Active Moiety CHEMBL2365858
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.80
ALogP
5
HBA
0
HBD
61.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H38N2O7S
MW 498.64
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 0.81

Activity Summary

IC50 4 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.64 4.375 23000.0 2
HL-60
CHEMBL383
 IC50 4.46 4.41 35000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 23000.0 nM 4.64 Inhibition of tPMET complex in human HL60 cells after 30 mins by WST-1/mPMS redu... 23432053
HL-60 IC50 = 35000.0 nM 4.46 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 23432053
HL-60 IC50 = 44000.0 nM 4.36 Antiproliferative activity against human mitochondrial gene-knockout HL60 cells ... 23432053
Unchecked IC50 = 78000.0 nM 4.11 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 2
23432053 10.1021/jm301585z Unchecked 2

Data from ChEMBL 36 via Core Engine