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Compound Detail

CHEMBL218245

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CC1(C)C[C@H](O)C2=C(O1)c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218245
Phase Preclinical
Structure Type MOL
InChI Key QIUKBJVEYYJXJX-JTQLQIEISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.72
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.59

Activity Summary

IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.24 6.24 570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 570.0 nM 6.24 Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay 17249647

Literature References

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

Data from ChEMBL 36 via Core Engine