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Compound Detail

CHEMBL389166

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O=c1c2cc(O)ccc2oc2cccc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389166
Phase Preclinical
Structure Type MOL
InChI Key KDXFPEKLLFWHMN-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

228.2
MW (Da)
2.36
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.58
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 C13H8O4
MW 228.20
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness 1.13

Activity Summary

IC50 5 meas. best 5.34
EC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL1973
 IC50 5.34 5.34 4520.0 1
SMMC-7721
CHEMBL613831
 IC50 4.22 4.22 60350.0 1
No relevant target
CHEMBL2362975
 EC50 4.1 4.1 80200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 4520.0 nM 5.34 Inhibition of Tyrosinase (unknown origin) using tyrosine as substrate incubated ... 33242700
SMMC-7721 IC50 = 60350.0 nM 4.22 Cytotoxicity against Taxol-resistant human SMMC7721 cells measured after 48 hrs ... 28065566
No relevant target EC50 = 80200.0 nM 4.1 Antioxidant activity assessed as H2O2 scavenging activity after 15 mins 25625705

Literature References

PubMed DOI Target Context # Activities
25625705 10.1021/np5007873 No relevant target 5
22552195 10.1016/j.bmcl.2012.04.028 Neuraminidase 5
33242700 10.1016/j.bmc.2020.115873 Unchecked 3
17352491 10.1021/np060556l [Chlorella] fusca 2
29626799 10.1016/j.ejmech.2018.03.036 3T3-L1 2
29626799 10.1016/j.ejmech.2018.03.036 Danio rerio 2
33242700 10.1016/j.bmc.2020.115873 Tyrosinase 2
30282319 10.1016/j.ejmech.2018.07.073 Alpha-glucosidase 2
16499321 10.1021/np050407n Unchecked 2
17352491 10.1021/np060556l Microbotryum violaceum 2
17352491 10.1021/np060556l Priestia megaterium 2
22552195 10.1016/j.bmcl.2012.04.028 Unchecked 1
22552195 10.1016/j.bmcl.2012.04.028 Influenza A virus 1
16724860 10.1021/np060048b NON-PROTEIN TARGET 1
22859782 10.1124/dmd.112.045849 ADMET 1
22859782 10.1124/dmd.112.045849 Rattus norvegicus 1
28065566 10.1016/j.bmcl.2016.12.045 NCI/ADR-RES 1
28065566 10.1016/j.bmcl.2016.12.045 A549 1
16724860 10.1021/np060048b Sterol O-acyltransferase 1 1
15568778 10.1021/np040024+ MCF7 1

Data from ChEMBL 36 via Core Engine