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Compound Detail

CHEMBL3357560

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O=c1c(O)ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357560
Phase Preclinical
Structure Type MOL
InChI Key ABNPYUDYGCGOTK-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

138.1
MW (Da)
0.46
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.55
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 C7H6O3
MW 138.12
Aromatic Rings 1
Heavy Atoms 10
NP-Likeness 0.35

Activity Summary

IC50 9 meas. best 8.0
Ki 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 6.225 10.0 4
MRC5
CHEMBL614181
 IC50 5.77 5.77 1700.0 1
Dopamine beta-hydroxylase
CHEMBL3102
 IC50 5.7 5.7 2000.0 1
B16
CHEMBL381
 IC50 5.66 5.66 2200.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.19 5.125 6400.0 2
Unchecked
CHEMBL612545
 Ki 4.8 4.72 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi... 30351002
Unchecked IC50 = 11.0 nM 7.96 Inhibition of Influenza A (A/California/04/2009) (H1N1) clinical isolate N-termi... 30351002
MRC5 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MRC5 cells 25089179
Dopamine beta-hydroxylase IC50 = 2000.0 nM 5.7 Inhibition of dopamine beta-oxygenase (unknown origin) 25089179
B16 IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse B16 cells 25089179
Plasmodium falciparum IC50 = 6400.0 nM 5.19 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 25089179
Plasmodium falciparum IC50 = 8700.0 nM 5.06 Antimalarial activity against Plasmodium falciparum FCR-3/Gambia 25089179
Unchecked IC50 = 15000.0 nM 4.82 Inhibition of alkaline phosphatase (unknown origin) 25089179
Unchecked Ki = 16000.0 nM 4.8 Inhibition of phosphotidylcholine-preferring phospholipase C (unknown origin) at... 25089179
Unchecked Ki = 23000.0 nM 4.64 Inhibition of phosphotidylcholine-preferring phospholipase C (unknown origin) at... 25089179
Unchecked IC50 = 75000.0 nM 4.12 Inhibition of inositol monophosphatase (unknown origin) 25089179

Literature References

PubMed DOI Target Context # Activities
25089179 10.1039/c4md00055b Unchecked 7
30351002 10.1021/acs.jmedchem.8b01363 Unchecked 4
25283553 10.1016/j.bmcl.2014.09.037 Unchecked 3
25089179 10.1039/c4md00055b Plasmodium falciparum 2
25089179 10.1039/c4md00055b Aspergillus fumigatus 1
25089179 10.1039/c4md00055b Staphylococcus aureus 1
25089179 10.1039/c4md00055b Micrococcus luteus 1
25089179 10.1039/c4md00055b Pseudomonas aeruginosa 1
25089179 10.1039/c4md00055b Klebsiella pneumoniae 1
25089179 10.1039/c4md00055b Escherichia coli 1
25089179 10.1039/c4md00055b B16 1
25089179 10.1039/c4md00055b MRC5 1
25089179 10.1039/c4md00055b Dopamine beta-hydroxylase 1
30351002 10.1021/acs.jmedchem.8b01363 Arginase-1 1
30351002 10.1021/acs.jmedchem.8b01363 Methionine aminopeptidase 2 1

Data from ChEMBL 36 via Core Engine