Biomedical Engineering Reference
In-Depth Information
The highlighted compound - TCMDC-135174 (row 27)
- is an interesting candidate as it is highly active
against both strains of P. falciparum while being
inactive against human HepG2 cells. Also, the
compound is predicted negative for three of the four
toxicity models included. However, it triggered a CPDB
Signature alert for carcinogenicity
Figure 2.12
In terms of its cytotoxic experimental data, TCMDC-134695 is also a
promising candidate, as shown in Figure 2.13. In addition, again three
out of four Bioclipse Decision Support models are negative. However, the
compound has a weak association predicted with human adverse events
related to the hepatobiliary tract.
Running the OpenTox models in the DS perspective on this compound
adds to the concerns raised with the predicted association with human
adverse events. The compound is predicted to be carcinogenic and
mutagenic with several OpenTox models ('ToxTree: Structure alerts for
the in vivo micronucleus assay in rodents', 'ToxTree: Benigni/Bossa rules
for carcinogenicity and mutagenicity', 'IST DSSTox Carcinogenic Potency
DBS Mouse', 'IST DSSTox Carcinogenic Potency DBS MultiCellCall'
and 'IST DSSTox Carcinogenic Potency DBS Mutagenicity').
TCMDC-133807 (see Figure 2.14) appears to be a rather toxic
compound, being predicted to be strongly associated with human
adverse events and triggering a structure alert with Bioclipse's CPDB
carcinogenicity model.
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