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Compound Detail

CHEMBL447048

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O=C1C=CC(=O)c2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447048
Phase Preclinical
Structure Type MOL
InChI Key FNAIOOGHXYZWCB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
1.33
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.65
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 C10H6O3
MW 174.15
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 1.35

Activity Summary

IC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.15 5.15 7060.0 1
KB
CHEMBL398
 IC50 4.88 4.88 13260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 7060.0 nM 5.15 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 13260.0 nM 4.88 Cytotoxicity against human KB cells 33766765

Literature References

PubMed DOI Target Context # Activities
2558164 10.1021/np50065a012 Raji 4
2558164 10.1021/np50065a012 Unchecked 4
24984937 10.1016/j.bmc.2014.06.004 No relevant target 4
24984937 10.1016/j.bmc.2014.06.004 Botulinum neurotoxin type A 2
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