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Compound Detail

CHEMBL215853

MONOCILLIN I
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C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215853
Name MONOCILLIN I
Phase Preclinical
Structure Type MOL
InChI Key XTUZVEOWUSGCSV-HLZLSLRQSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.04
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.56
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 C18H18O6
MW 330.34
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.61

Activity Summary

IC50 9 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.47 5.9267 340.0 3
NCI-H460
CHEMBL396
 IC50 6.46 6.46 350.0 1
SF-268
CHEMBL613977
 IC50 6.14 6.14 720.0 1
Unchecked
CHEMBL612545
 IC50 5.71 5.71 1930.0 1
A549
CHEMBL392
 IC50 5.58 5.58 2600.0 1
HeLa
CHEMBL399
 IC50 5.57 5.57 2700.0 1
Phytophthora litchii
CHEMBL4296591
 IC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 340.0 nM 6.47 Antiproliferative activity against human MCF7 cells by MTT assay 16499313
NCI-H460 IC50 = 350.0 nM 6.46 Antiproliferative activity against human NCI-H460 cells by MTT assay 18052326
MCF7 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MCF7 cells by MTT assay 18052326
SF-268 IC50 = 720.0 nM 6.14 Antiproliferative activity against human SF268 cells by MTT assay 18052326
Unchecked IC50 = 1930.0 nM 5.71 Inhibition of WNT5A mRNA expression in human dermal papilla cells after 24 hrs b... 19447629
A549 IC50 = 2600.0 nM 5.58 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 28749671
HeLa IC50 = 2700.0 nM 5.57 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 28749671
Phytophthora litchii IC50 = 7900.0 nM 5.1 Antifungal activity against Peronophythora litchii after 8 hrs by conidial germi... 28749671
MCF7 IC50 = 8100.0 nM 5.09 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 28749671

Literature References

PubMed DOI Target Context # Activities
16499313 10.1021/np058095b Heat shock protein HSP90 7
16499313 10.1021/np058095b Unchecked 4
18052326 10.1021/np070504b Unchecked 1
18052326 10.1021/np070504b MCF7 1
18052326 10.1021/np070504b SF-268 1
18052326 10.1021/np070504b NCI-H460 1
16499313 10.1021/np058095b ADMET 1
16499313 10.1021/np058095b MCF7 1
19447629 10.1016/j.bmc.2009.04.060 Unchecked 1
19447629 10.1016/j.bmc.2009.04.060 ADMET 1
28749671 10.1021/acs.jnatprod.7b00066 Fusarium verticillioides 1
28749671 10.1021/acs.jnatprod.7b00066 Phytophthora litchii 1
28749671 10.1021/acs.jnatprod.7b00066 HeLa 1
28749671 10.1021/acs.jnatprod.7b00066 A549 1
28749671 10.1021/acs.jnatprod.7b00066 MCF7 1

Data from ChEMBL 36 via Core Engine