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Compound Detail

CHEMBL445599

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C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445599
Phase Preclinical
Structure Type MOL
InChI Key QDKLRKZQSOQWJQ-AKAMJVKKSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

602.8
MW (Da)
8.91
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C38H50O6
MW 602.81
Aromatic Rings 1
Heavy Atoms 44
NP-Likeness 2.52

Activity Summary

IC50 14 meas. best 6.52
EC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 6.52 6.52 300.0 1
Histone acetyltransferase p300
CHEMBL3784
 IC50 6.3 5.416 500.0 5
Toxoplasma gondii
CHEMBL612888
 EC50 5.75 5.75 1800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.67 5.64 2130.0 2
PC-3
CHEMBL390
 IC50 5.54 5.5 2860.0 2
DU-145
CHEMBL613508
 IC50 5.54 5.54 2870.0 1
Histone acetyltransferase KAT2B
CHEMBL5500
 IC50 5.3 5.3 5000.0 1
Candida albicans
CHEMBL366
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 300.0 nM 6.52 Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substr... 29329790
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of human p300 expressed in Escherichia coli incubated for 15 mins fol... 29989811
Toxoplasma gondii EC50 = 1800.0 nM 5.75 Antiparasitic activity against Toxoplasma gondii RH infected in human HFF cells ... 31585276
MDA-MB-231 IC50 = 2130.0 nM 5.67 Anti-CSC activity against human MDA-MB-231 cells by soft agar assay 33325699
MDA-MB-231 IC50 = 2430.0 nM 5.61 Anti-CSC activity against human MDA-MB-231 cells by MTT assay 33325699
DU-145 IC50 = 2870.0 nM 5.54 Anti-CSC activity against human DU-145 cells by MTT assay 33325699
PC-3 IC50 = 2860.0 nM 5.54 Anti-CSC activity against human PC-3 cells by MTT assay 33325699
PC-3 IC50 = 3460.0 nM 5.46 Anti-CSC activity against human PC-3 cells by soft agar assay 33325699
Histone acetyltransferase KAT2B IC50 = 5000.0 nM 5.3 Inhibition of recombinant FLAG epitope-tagged human PCAF expressed in Baculoviru... 30297119
Histone acetyltransferase p300 IC50 = 5000.0 nM 5.3 Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK a... 28953875
Histone acetyltransferase p300 IC50 = 7000.0 nM 5.16 Inhibition of full length His6-tagged recombinant p300 (unknown origin) expresse... 28505447
Histone acetyltransferase p300 IC50 = 7000.0 nM 5.16 Inhibition of recombinant full-length His6-tagged human P300 expressed in Baculo... 30297119
Histone acetyltransferase p300 IC50 = 7000.0 nM 5.16 Inhibition of recombinant human full-length His6-tagged p300 expressed in baculo... 31910017
Candida albicans EC50 = 30000.0 nM 4.52 Disruption of biofilm of Candida albicans DAY185 assessed as death of biofilm hy... 28051303

Literature References

PubMed DOI Target Context # Activities
31618025 10.1021/acs.jnatprod.9b00382 DNA topoisomerase 2-alpha 8
33325699 10.1021/acs.jmedchem.0c01336 MDA-MB-231 2
33325699 10.1021/acs.jmedchem.0c01336 PC-3 2
31618025 10.1021/acs.jnatprod.9b00382 DNA topoisomerase 2-beta 1
28953875 10.1038/nature24028 Histone acetyltransferase p300 1
32791400 10.1016/j.ejmech.2020.112646 Staphylococcus aureus 1
33325699 10.1021/acs.jmedchem.0c01336 DU-145 1
31255927 10.1016/j.ejmech.2019.06.034 Unchecked 1
31585276 10.1016/j.ejmech.2019.111711 Toxoplasma gondii 1
31618025 10.1021/acs.jnatprod.9b00382 DNA 1
28051303 10.1021/acs.jmedchem.6b01203 Candida albicans 1
31910017 10.1021/acs.jmedchem.9b01721 Histone acetyltransferase p300 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase KAT2B 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase p300 1
28505447 10.1021/acs.jmedchem.6b01817 Histone acetyltransferase p300 1
29329790 10.1016/j.ejmech.2017.12.059 Prostaglandin E synthase 1
29989811 10.1021/acs.jnatprod.8b00281 Histone acetyltransferase p300 1

Data from ChEMBL 36 via Core Engine