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Compound Detail

CHEMBL3810128

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COc1cc(C[C@H](C)[C@@H](C)Cc2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3810128
Phase Preclinical
Structure Type MOL
InChI Key ADFOLUXMYYCTRR-KBPBESRZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.17
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O4
MW 330.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.57

Activity Summary

IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.75 4.75 18000.0 1
HeLa
CHEMBL399
 IC50 4.62 4.62 24000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 18000.0 nM 4.75 Cytotoxicity against fall armyworm Sf9 cells assessed as reduction in cell viabi... 27210431
HeLa IC50 = 24000.0 nM 4.62 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 27210431
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 27210431

Literature References

PubMed DOI Target Context # Activities
27210431 10.1016/j.bmcl.2016.05.020 NON-PROTEIN TARGET 5
27210431 10.1016/j.bmcl.2016.05.020 Lolium multiflorum 2
27210431 10.1016/j.bmcl.2016.05.020 Culex pipiens 1
27210431 10.1016/j.bmcl.2016.05.020 Alternaria alternata 1
27210431 10.1016/j.bmcl.2016.05.020 Fusarium solani 1
27210431 10.1016/j.bmcl.2016.05.020 Colletotrichum lagenaria 1
27210431 10.1016/j.bmcl.2016.05.020 Bacillus subtilis 1
27210431 10.1016/j.bmcl.2016.05.020 Staphylococcus aureus 1
27210431 10.1016/j.bmcl.2016.05.020 Salmonella enterica 1
27210431 10.1016/j.bmcl.2016.05.020 HeLa 1
27210431 10.1016/j.bmcl.2016.05.020 ADMET 1
28844400 10.1016/j.bmc.2017.07.047 Salmonella enterica 1
28844400 10.1016/j.bmc.2017.07.047 Unchecked 1
28844400 10.1016/j.bmc.2017.07.047 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine