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Compound Detail

CHEMBL3311528

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O=C1C=CC(=O)c2c(OCc3ccccc3)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3311528
Phase Preclinical
Structure Type MOL
InChI Key ZUMQZEANHGSXGO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.20
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12O3
MW 264.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.07 5.07 8480.0 1
HeLa
CHEMBL399
 IC50 4.86 4.86 13850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 8480.0 nM 5.07 Cytotoxicity against human KB cells 33766765
HeLa IC50 = 13850.0 nM 4.86 Cytotoxicity against human HeLa cells 33766765

Literature References

PubMed DOI Target Context # Activities
24984937 10.1016/j.bmc.2014.06.004 No relevant target 2
24984937 10.1016/j.bmc.2014.06.004 Botulinum neurotoxin type A 1
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1

Data from ChEMBL 36 via Core Engine