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Compound Detail

CHEMBL135189

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O=c1c(O)cccc(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135189
Phase Preclinical
Structure Type MOL
InChI Key HQLHJCFATKAUSO-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

154.1
MW (Da)
0.16
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.50
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 C7H6O4
MW 154.12
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness 0.72

Activity Summary

IC50 13 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.58 4.7525 260.0 4
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.52 6.52 300.0 1
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.5 4.84 3200.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 260.0 nM 6.58 Cytotoxicity against mouse B16 cells 25089179
Human immunodeficiency virus 1 IC50 = 300.0 nM 6.52 Antiviral activity against HIV1 assessed as inhibition of viral replication in c... 25089179
Dopamine beta-hydroxylase IC50 = 3000.0 nM 5.52 Inhibition of dopamine beta-oxygenase (unknown origin) 25089179
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of HIV reverse transcriptase polymerase 25089179
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of inositol monophosphatase (unknown origin) 25089179
Unchecked IC50 = 10000.0 nM 5.0 Concentration required to inhibit the activity of inositol monophosphatase by 50... 9435892
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of HIV integrase strand transfer activity 25089179
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of HIV reverse transcriptase RNase H 25089179
Unchecked IC50 = 40000.0 nM 4.4 Inhibition of HIV integrase 3' processing activity 25089179
B16 IC50 = 60000.0 nM 4.22 Inhibition of DNA synthesis in mouse B16 cells 25089179
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of alkaline phosphatase (unknown origin) 25089179
B16 IC50 = 70000.0 nM 4.16 Inhibition of protein synthesis in mouse B16 cells 25089179
B16 IC50 = 90000.0 nM 4.05 Inhibition of RNA synthesis in mouse B16 cells 25089179

Literature References

PubMed DOI Target Context # Activities
25089179 10.1039/c4md00055b Unchecked 8
25089179 10.1039/c4md00055b B16 6
9435892 10.1021/jm9701942 Unchecked 1
25089179 10.1039/c4md00055b Dopamine beta-hydroxylase 1
25089179 10.1039/c4md00055b Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine