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Compound Detail

CHEMBL219379

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COc1cc(C(=O)OC2=C(CC=C(C)C)C(=O)c3ccccc3C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219379
Phase Preclinical
Structure Type MOL
InChI Key DCFHLQBUIPOBTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.56
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24O7
MW 436.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.96

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.09 5.09 8060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 8060.0 nM 5.09 Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay 17249647

Literature References

PubMed DOI Target Context # Activities
17249647 10.1021/jm060849b HL-60 1
17249647 10.1021/jm060849b No relevant target 1

Data from ChEMBL 36 via Core Engine