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Compound Detail

CHEMBL470649

METHYL HAEMATOMMATE
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COC(=O)c1c(C)cc(O)c(C=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL470649
Name METHYL HAEMATOMMATE
Phase Preclinical
Structure Type MOL
InChI Key PXFMUVDLJWXOQM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
1.01
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H10O5
MW 210.19
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 1.21

Activity Summary

IC50 4 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amaranthus hypochondriacus
CHEMBL613799
 IC50 5.17 4.925 6800.0 2
Echinochloa crus-galli
CHEMBL612343
 IC50 4.77 4.655 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amaranthus hypochondriacus IC50 = 6800.0 nM 5.17 Phytogrowth-inhibitory activity against Amaranthus hypochondriacus assessed as i... 11076561
Echinochloa crus-galli IC50 = 17000.0 nM 4.77 Phytogrowth-inhibitory activity against Echinochloa crusgalli assessed as inhibi... 11076561
Amaranthus hypochondriacus IC50 = 21000.0 nM 4.68 Phytogrowth-inhibitory activity against Amaranthus hypochondriacus assessed as i... 11076561
Echinochloa crus-galli IC50 = 29000.0 nM 4.54 Phytogrowth-inhibitory activity against Echinochloa crusgalli assessed as inhibi... 11076561

Literature References

PubMed DOI Target Context # Activities
30420328 10.1016/j.bmc.2018.10.035 U-937 9
21351753 10.1021/jf1049613 Globisporangium debaryanum 4
21351753 10.1021/jf1049613 Pythium aphanidermatum 4
21351753 10.1021/jf1049613 Fusarium udum 4
21351753 10.1021/jf1049613 Macrophomina phaseolina 4
21351753 10.1021/jf1049613 Rhizoctonia solani 4
21351753 10.1021/jf1049613 Athelia rolfsii 4
30420328 10.1016/j.bmc.2018.10.035 Toll-like receptor 4 4
11076561 10.1021/np0001326 Amaranthus hypochondriacus 2
11076561 10.1021/np0001326 Echinochloa crus-galli 2
28079378 10.1021/acs.jnatprod.6b00831 Porphyromonas gingivalis 2
28079378 10.1021/acs.jnatprod.6b00831 Streptococcus mutans 2
19362837 10.1016/j.bmcl.2009.03.108 Tyrosine-protein phosphatase non-receptor type 1 1
19919064 10.1021/np9003728 B16 1
19919064 10.1021/np9003728 HaCaT 1
28079378 10.1021/acs.jnatprod.6b00831 Candida albicans 1

Data from ChEMBL 36 via Core Engine