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Compound Detail

CHEMBL239211

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C[C@@H](O)c1cc2c(o1)C(=O)c1cccc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239211
Phase Preclinical
Structure Type MOL
InChI Key XJGFVZBTNKODFQ-ZCFIWIBFSA-N
7
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
1.81
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H10O5
MW 258.23
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.70

Activity Summary

EC50 14 meas. best 6.03
IC50 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 EC50 6.03 6.03 930.0 2
A549
CHEMBL392
 EC50 5.52 5.52 3000.0 2
MCF7
CHEMBL387
 EC50 5.03 5.03 9300.0 2
ADMET
CHEMBL612558
 EC50 4.53 4.3557 29800.0 7
Hepatocyte
CHEMBL613690
 EC50 4.53 4.53 29800.0 1
Unchecked
CHEMBL612545
 IC50 4.41 4.41 38900.0 1
Human gammaherpesvirus 4
CHEMBL613124
 IC50 4.41 4.41 38900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 EC50 = 930.0 nM 6.03 Cytotoxicity against human PC3 cells assessed as cell viability by tryptan blue ... 17950604
PC-3 EC50 = 930.0 nM 6.03 Antiproliferative activity against human PC3 cells after 72 hrs by trypan blue e... 19674905
A549 EC50 = 3000.0 nM 5.52 Cytotoxicity against human A549 cells assessed as cell viability by tryptan blue... 17950604
A549 EC50 = 3000.0 nM 5.52 Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... 19674905
MCF7 EC50 = 9300.0 nM 5.03 Cytotoxicity against human MCF7 cells assessed as cell viability by tryptan blue... 17950604
MCF7 EC50 = 9300.0 nM 5.03 Antiproliferative activity against human MCF7 cells after 72 hrs by trypan blue ... 19674905
ADMET EC50 = 29800.0 nM 4.53 Cytotoxicity against human Hc cells assessed as cell viability by tryptan blue s... 17950604
Hepatocyte EC50 = 29800.0 nM 4.53 Antiproliferative activity against human hepatocytes after 72 hrs by trypan blue... 19674905
Human gammaherpesvirus 4 IC50 = 38900.0 nM 4.41 Inhibition of TPA-induced EBV-EA activation in Raji cells 17950604
Unchecked IC50 = 38900.0 nM 4.41 Inhibition of 12-O-tetradecanoylphorbol-13-acetate-induced EBV-early antigen act... 19674905
ADMET EC50 = 39700.0 nM 4.4 Cytotoxicity against human Fb cells assessed as cell viability by tryptan blue s... 17950604
ADMET EC50 = 39700.0 nM 4.4 Cytotoxicity against human IE cells assessed as cell viability by tryptan blue s... 17950604
ADMET EC50 = 39700.0 nM 4.4 Antiproliferative activity against human skin fibroblast after 72 hrs by trypan ... 19674905
ADMET EC50 = 39700.0 nM 4.4 Antiproliferative activity against human IE cells after 72 hrs by trypan blue ex... 19674905
ADMET EC50 = 65900.0 nM 4.18 Cytotoxicity against human MPC5 cells assessed as cell viability by tryptan blue... 17950604
ADMET EC50 = 65900.0 nM 4.18 Antiproliferative activity against human MPC5 cells after 72 hrs by trypan blue ... 19674905

Literature References

PubMed DOI Target Context # Activities
19674905 10.1016/j.bmc.2009.07.039 Unchecked 9
19674905 10.1016/j.bmc.2009.07.039 ADMET 5
17950604 10.1016/j.bmcl.2007.10.005 Human gammaherpesvirus 4 5
17950604 10.1016/j.bmcl.2007.10.005 ADMET 4
17950604 10.1016/j.bmcl.2007.10.005 Raji 4
19674905 10.1016/j.bmc.2009.07.039 Saccharomyces cerevisiae 1
19674905 10.1016/j.bmc.2009.07.039 PC-3 1
19674905 10.1016/j.bmc.2009.07.039 Salmonella enteritidis 1
19674905 10.1016/j.bmc.2009.07.039 Pseudomonas aeruginosa 1
19674905 10.1016/j.bmc.2009.07.039 Escherichia coli 1
19674905 10.1016/j.bmc.2009.07.039 Paecilomyces variotii 1
19674905 10.1016/j.bmc.2009.07.039 Penicillium expansum 1
19674905 10.1016/j.bmc.2009.07.039 Candida albicans 1
19674905 10.1016/j.bmc.2009.07.039 Aspergillus fumigatus 1
17950604 10.1016/j.bmcl.2007.10.005 PC-3 1
19674905 10.1016/j.bmc.2009.07.039 Staphylococcus aureus 1
19674905 10.1016/j.bmc.2009.07.039 Naganishia albida 1
19674905 10.1016/j.bmc.2009.07.039 Bacillus mycoides 1
19674905 10.1016/j.bmc.2009.07.039 Bacillus subtilis 1
17950604 10.1016/j.bmcl.2007.10.005 MCF7 1

Data from ChEMBL 36 via Core Engine