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Compound Detail

CHEMBL186784

XANTHONE
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O=c1c2ccccc2oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186784
Name XANTHONE
Phase Preclinical
Structure Type MOL
InChI Key JNELGWHKGNBSMD-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
2.95
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H8O2
MW 196.21
Aromatic Rings 3
Heavy Atoms 15
NP-Likeness 0.14

Activity Summary

IC50 5 meas. best 6.3
EC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphoglycerate mutase 1
CHEMBL3334418
 IC50 6.3 6.3 500.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.21 6.145 623.0 2
Tyrosinase
CHEMBL1973
 IC50 5.05 5.05 8840.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.78 4.78 16800.0 1
BV-2
CHEMBL614781
 IC50 4.67 4.67 21150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphoglycerate mutase 1 IC50 = 500.0 nM 6.3 Inhibition of PGAM1 (unknown origin) 33513389
Amine oxidase [flavin-containing] A IC50 = 623.0 nM 6.21 Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse... 34915314
Amine oxidase [flavin-containing] A IC50 = 840.0 nM 6.08 Concentration required to inhibit monoamine oxidase activity by 50% 15482934
Tyrosinase IC50 = 8840.0 nM 5.05 Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ... 33242700
NON-PROTEIN TARGET EC50 = 16800.0 nM 4.78 Antiviral activity against JC polyomavirus M1/SVEdelta infected in human SVG-A c... 19258267
BV-2 IC50 = 21150.0 nM 4.67 Antiinflammatory activity in LPS-induced mouse BV-2 cells assessed as inhibition... 39088998

Literature References

PubMed DOI Target Context # Activities
9213587 10.1021/np970165u Alternaria alternata 4
9213587 10.1021/np970165u Drechslera 4
9213587 10.1021/np970165u Fusarium oxysporum f. sp. vasinfectum 4
33242700 10.1016/j.bmc.2020.115873 Unchecked 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
20129790 10.1016/j.bmc.2010.01.018 Nucleic Acid 2
19258267 10.1128/aac.01614-08 ADMET 2
22819594 10.1016/j.ejmech.2012.06.049 NON-PROTEIN TARGET 2
20415424 10.1021/jf100073j Spodoptera frugiperda 2
39088998 10.1016/j.ejmech.2024.116729 BV-2 2
29626799 10.1016/j.ejmech.2018.03.036 3T3-L1 2
33242700 10.1016/j.bmc.2020.115873 Tyrosinase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20129790 10.1016/j.bmc.2010.01.018 MCF7 1
20129790 10.1016/j.bmc.2010.01.018 HeLa 1
19258267 10.1128/aac.01614-08 NON-PROTEIN TARGET 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
- 10.6019/CHEMBL3301361 No relevant target 1
20129790 10.1016/j.bmc.2010.01.018 DU-145 1

Data from ChEMBL 36 via Core Engine