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Compound Detail

CHEMBL485636

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COc1ccc(/C=C2\CC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485636
Phase Preclinical
Structure Type MOL
InChI Key NADUQCROZYTGPH-JYFOCSDGSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
4.55
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O5
MW 380.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.10

Activity Summary

IC50 9 meas. best 5.28
EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5
CHEMBL3885501
 IC50 5.28 5.28 5240.0 1
Tegument protein VP16
CHEMBL4218
 IC50 5.27 5.27 5390.0 1
Perilipin-1/ABHD5
CHEMBL3883313
 IC50 5.25 5.25 5597.0 1
Nuclear receptor coactivator 3
CHEMBL1615382
 IC50 5.22 5.22 5957.0 1
PC-3
CHEMBL390
 IC50 5.03 5.03 9300.0 1
HT-29
CHEMBL384
 IC50 4.87 4.87 13490.0 1
PANC-1
CHEMBL614139
 IC50 4.86 4.86 13690.0 1
Molecular identity unknown
CHEMBL612546
 EC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-acylglycerol-3-phosphate O-acyltransferase ABHD5/Perilipin-5 IC50 = 5240.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a... -
Tegument protein VP16 IC50 = 5390.0 nM 5.27 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
Perilipin-1/ABHD5 IC50 = 5597.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence-based biochemical high throughput dose response a... -
Nuclear receptor coactivator 3 IC50 = 5957.0 nM 5.22 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... -
PC-3 IC50 = 9300.0 nM 5.03 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
HT-29 IC50 = 13490.0 nM 4.87 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 13690.0 nM 4.86 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
Molecular identity unknown EC50 = 17100.0 nM 4.77 Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells after 24 hrs by firef... 24275249

Literature References

PubMed DOI Target Context # Activities
24275249 10.1016/j.ejmech.2013.10.073 Molecular identity unknown 7
30108820 10.1039/C6MD00649C Candida tropicalis 3
30108820 10.1039/C6MD00649C Candida albicans 3
30108820 10.1039/C6MD00649C Pichia kudriavzevii 3
- 10.1007/s00044-011-9551-2 NON-PROTEIN TARGET 3
- 10.1007/s00044-011-9551-2 Unchecked 2
- 10.1007/s00044-011-9551-2 HepG2 2
18952325 10.1016/j.ejmech.2008.09.026 Mycobacterium tuberculosis 2
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
- 10.1007/s00044-011-9551-2 Mus musculus 1
- 10.1007/s00044-011-9551-2 HeLa 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
18952325 10.1016/j.ejmech.2008.09.026 Klebsiella pneumoniae 1
18952325 10.1016/j.ejmech.2008.09.026 Staphylococcus aureus 1
18952325 10.1016/j.ejmech.2008.09.026 Pseudomonas aeruginosa 1
18952325 10.1016/j.ejmech.2008.09.026 Escherichia coli 1
18952325 10.1016/j.ejmech.2008.09.026 Candida parapsilosis 1
18952325 10.1016/j.ejmech.2008.09.026 Aspergillus fumigatus 1
18952325 10.1016/j.ejmech.2008.09.026 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine