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Compound Detail

CHEMBL1439938

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COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1439938
Phase Preclinical
Structure Type MOL
InChI Key WDUOPQZLRWPGTF-ZEELXFFVSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.80
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O8
MW 456.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.09

Activity Summary

IC50 5 meas. best 6.8
EC50 1 meas.
Kd 1 meas. best 4.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.8 6.8 160.0 1
PC-3
CHEMBL390
 IC50 6.57 6.57 270.0 1
PANC-1
CHEMBL614139
 IC50 6.28 6.28 520.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.86 5.86 1390.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.46 5.46 3460.0 1
Lymphocyte antigen 96
CHEMBL2375202
 Kd 4.15 4.15 71100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 160.0 nM 6.8 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 270.0 nM 6.57 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 520.0 nM 6.28 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
X-box-binding protein 1 IC50 = 1390.0 nM 5.86 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 3460.0 nM 5.46 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Lymphocyte antigen 96 Kd = 71100.0 nM 4.15 Binding affinity to recombinant human MD2 by SPR analysis 29466778

Literature References

PubMed DOI Target Context # Activities
29466778 10.1016/j.ejmech.2018.02.008 Peritoneal macrophage 11
29466778 10.1016/j.ejmech.2018.02.008 Lymphocyte antigen 96 11
29466778 10.1016/j.ejmech.2018.02.008 Rattus norvegicus 8
30523084 10.1126/science.aat9446 Plasmodium berghei 4
35447343 10.1016/j.bmcl.2022.128743 Staphylococcus aureus 3
22551677 10.1016/j.ejmech.2012.04.005 PC-3 3
29466778 10.1016/j.ejmech.2018.02.008 Mitogen-activated protein kinase 1 3
29466778 10.1016/j.ejmech.2018.02.008 Interleukin-1 receptor-associated kinase 1 3
29466778 10.1016/j.ejmech.2018.02.008 Inhibitor of nuclear factor kappa-B kinase subunit beta 3
29466778 10.1016/j.ejmech.2018.02.008 Unchecked 2
35447343 10.1016/j.bmcl.2022.128743 Enterococcus faecalis 2
35447343 10.1016/j.bmcl.2022.128743 Salmonella typhimurium 2
35447343 10.1016/j.bmcl.2022.128743 Escherichia coli 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
22551677 10.1016/j.ejmech.2012.04.005 HT-29 2
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 2
29466778 10.1016/j.ejmech.2018.02.008 Mus musculus 1
29466778 10.1016/j.ejmech.2018.02.008 No relevant target 1
22551677 10.1016/j.ejmech.2012.04.005 Mitogen-activated protein kinase; ERK1/ERK2 1
35447343 10.1016/j.bmcl.2022.128743 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine