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Compound Detail

CHEMBL502202

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Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(O)c(-c4c(O)cc(O)c5c4Oc4c(O)cc(O)c(Oc6cc(O)cc(O)c6)c4O5)c2O3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502202
Phase Preclinical
Structure Type MOL
InChI Key HBJNTPFHQKXWOY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

742.5
MW (Da)
7.20
ALogP
18
HBA
12
HBD
298.1
PSA (Ų)
0.08
QED
4
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H22O18
MW 742.55
Aromatic Rings 6
Heavy Atoms 54
NP-Likeness 0.64

Activity Summary

EC50 4 meas. best 5.97
IC50 4 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 5.97 5.97 1070.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.91 5.8567 1230.0 3
Radical scavenging activity
CHEMBL613712
 IC50 5.06 5.06 8690.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.7 15900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1070.0 nM 5.97 Inhibition of HIV1 3B reverse transcriptase activity 18693022
Human immunodeficiency virus 1 EC50 = 1230.0 nM 5.91 Antiviral activity against HIV1 3B in human CEM-SS cells assessed as inhibition ... 18693022
Human immunodeficiency virus 1 EC50 = 1260.0 nM 5.9 Antiviral activity against HIV1 3B in human H9 cells assessed as inhibition of p... 18693022
Human immunodeficiency virus 1 EC50 = 1720.0 nM 5.76 Antiviral activity against HIV1 3B in human C8166 cells assessed as inhibition o... 18693022
Radical scavenging activity IC50 = 8690.0 nM 5.06 Antioxidant activity assessed as DPPH radical scavenging activity 19201199
NON-PROTEIN TARGET IC50 = 15900.0 nM 4.8 Antioxidant activity assessed as superoxide radical scavenging activity 19201199
NON-PROTEIN TARGET IC50 = 17100.0 nM 4.77 Antioxidant activity assessed as APPH generated peroxyl radical scavenging forma... 19201199
NON-PROTEIN TARGET IC50 = 29700.0 nM 4.53 Antioxidant activity assessed as Fenton system generated hydroxyl radical scaven... 19201199

Literature References

PubMed DOI Target Context # Activities
18693022 10.1016/j.bmc.2008.07.078 Human immunodeficiency virus 1 13
19201199 10.1016/j.bmc.2009.01.031 RAW264.7 8
18693022 10.1016/j.bmc.2008.07.078 Human immunodeficiency virus type 1 reverse transcriptase 3
19201199 10.1016/j.bmc.2009.01.031 NON-PROTEIN TARGET 3
19201199 10.1016/j.bmc.2009.01.031 Myeloperoxidase 3
18693022 10.1016/j.bmc.2008.07.078 CEM-SS 2
18693022 10.1016/j.bmc.2008.07.078 ADMET 1
18693022 10.1016/j.bmc.2008.07.078 Protease 1
19201199 10.1016/j.bmc.2009.01.031 Radical scavenging activity 1
19201199 10.1016/j.bmc.2009.01.031 MRC5 1
19201199 10.1016/j.bmc.2009.01.031 HL-60 1

Data from ChEMBL 36 via Core Engine