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Compound Detail

CHEMBL2323207

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COC1=C(OC)C(=O)C(CCCCCCCCCCOc2cc(O)cc(O)c2)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323207
Phase Preclinical
Structure Type MOL
InChI Key YYLIROVCAASLBR-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.96
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34O7
MW 446.54
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.06

Activity Summary

IC50 4 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 5.055 6000.0 2
HL-60
CHEMBL383
 IC50 4.8 4.5 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of tPMET complex in human HL60 cells after 30 mins by WST-1/mPMS redu... 23432053
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of tPMET complex in human mitochondrial gene-knockout HL60 cells afte... 23432053
HL-60 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 23432053
HL-60 IC50 = 63000.0 nM 4.2 Antiproliferative activity against human mitochondrial gene-knockout HL60 cells ... 23432053

Literature References

PubMed DOI Target Context # Activities
23432053 10.1021/jm301585z HL-60 4
23432053 10.1021/jm301585z Unchecked 2

Data from ChEMBL 36 via Core Engine