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Compound Detail

CHEMBL1812138

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O=C1C=C2OCC(O)(c3ccc(F)cc3)c3cccc(c32)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812138
Phase Preclinical
Structure Type MOL
InChI Key YDWDXXNSYDIZST-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

310.3
MW (Da)
2.20
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11FO4
MW 310.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.18 5.095 6630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 6630.0 nM 5.18 Antitumor against human GLC82 cells assessed as cell survival after 48 hrs by MT... 21600681
NON-PROTEIN TARGET IC50 = 9760.0 nM 5.01 Antitumor against human CNE2 cells assessed as cell survival after 48 hrs by MTT... 21600681

Literature References

PubMed DOI Target Context # Activities
21600681 10.1016/j.ejmech.2011.04.059 NON-PROTEIN TARGET 2
21600681 10.1016/j.ejmech.2011.04.059 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine