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Compound Detail

CHEMBL329522

EXIFONE
💊 Approved Drug
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💊 Approved Drug
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL329522
Name EXIFONE
Phase Approved
Structure Type MOL
InChI Key XEDWWPGWIXPVRQ-UHFFFAOYSA-N

Known Names

Exifona Exifone NSC-680919
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
14
Publications
3
Known Names
1
Mechanisms

Molecular Properties

278.2
MW (Da)
1.15
ALogP
7
HBA
6
HBD
138.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Withdrawn
Chirality Achiral

Flags

Withdrawn Natural Product

Extended Properties

Molecular Formula C13H10O7
MW 278.22
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.71

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Unknown - - ✓ ✓

Drug Warnings

Withdrawn
hepatotoxicity
Acute hepatitis associated with the ingestion of exifone
Country: France   Year: 1989
Withdrawn
hepatotoxicity
Acute hepatitis associated with the ingestion of exifone
Country: France   Year: 1989
Withdrawn
hepatotoxicity
Hepatotoxicity
Country: France   Year: 1989
Withdrawn
hepatotoxicity
Hepatotoxicity
Country: France   Year: 1989
Withdrawn
hepatotoxicity
Acute hepatitis associated with the ingestion of exifone
Country: France   Year: 1989

Activity Summary

IC50 9 meas. best 7.16
EC50 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 EC50 7.35 7.35 45.0 1
Unchecked
CHEMBL612545
 IC50 7.16 5.4425 69.1 8
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.36 5.36 4380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 EC50 = 45.0 nM 7.35 Activation of HDAC1 (unknown origin) 37974956
Unchecked IC50 = 69.11 nM 7.16 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 192.37 nM 6.72 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Replicase polyprotein 1ab IC50 = 4380.0 nM 5.36 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Unchecked IC50 = 9449.4 nM 5.03 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 9382.07 nM 5.03 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 9951.6 nM 5.0 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 11887.4 nM 4.92 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 12767.0 nM 4.89 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 16303.6 nM 4.79 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
10571150 10.1016/s0960-894x(99)00504-1 HT-22 6
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10571150 10.1016/s0960-894x(99)00504-1 NON-PROTEIN TARGET 1
21624500 10.1016/j.drudis.2011.05.007 Hepatotoxicity 1
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
37974956 10.1039/d3md00399j Histone deacetylase 1 1
37974956 10.1039/d3md00399j Unchecked 1

Data from ChEMBL 36 via Core Engine