Table 1 Query compounds and related biological activities retrieved from WENDI
Query CID | 44246308 | 44246315 | 44247545 |
|---|---|---|---|
Reported activities | weak activity against Sortase-A (SrtA), an antimicrobial target | tested and shown negative for activity against DNA polymerase alpha and beta | None |
Tumor Cell Line Predictive models | 50-60% probability of activity in breast, renal, prostate, HS, ovarian, leukemia, melanoma, non-small cell lung; otherwise <50% probability | 50-60% probability of activity in renal, leukemia, non-small cell lung, colon, melanoma; otherwise <50% probability | <50% probability for all tumor cell lines |
Bioassay activities & gene relationships of similar compounds | highly similar molecules found to be antagonists of GPCR GPR7 (associated with feeding behavior, obesity and inflammatory pain); CYP2C9 (metabolizes NSAIDS and sulfonylureas); inhibition of Non small-cell lung cancer (NCI HOP-18) and supression of colon tumors; inhibition of HIV-1 RNase H | similar molecules are shown active in CYP3A4 confirmation assay (important in drug metabolism); CYP2C9 (metabolizes NSAIDS and sulfonlyureas); BAP1 inhibition (tumor suppressor involved in breast cancer BRCA1); probes of Alpha-Synuclein 5'UTR (related to Parkinsons disease); FPR (GPCR involved in chemotaxis); antibacterial activity (Mycobacterium tuberculosis and VIM-2 metallo-beta-lactamase) | similar compounds show activity in CYP2C19 (metabolism of antiepeleptics and protein-pump inhibitors); agonist of M1 muscarinic receptor (associated with Alzheimer's and antipsychotics); Estrogen receptor alpha coactivator binding inhibitors (breast cancer association); |
Bioassay inactives of similar compounds | many highly similar compounds (including one with a nominal 1.0 similarity) show inactive in RNase H screen (AID-372) | similar molecules inactive for HIV inhibition; inhibition of breast tumors (BRCT:pBACH1 of BRCA1); hERG inhibition; HIV-1 RNase H inhibition; 14-3-3 protein interaction modulators; antibacterial (Mycobacterium tuberculosis); FKBP12 immunosupressant; | similar compounds inactive for Cdc25B catalytic domain protein tyrosine phosphatase; beta-glucocerebrosidase inhibitors (linked with Gaucher disease); 14-3-3- protein interaction modulation; hERG blockers of proarrythmic agents |
CTD gene relationships of similar compounds | similar compounds show link with use of anti-inflammatory drugs (NSAIDS) in carcinomas; CYP2C9; | similar compounds linked with Gilbert disease; adenoma; use of anti-inflammatory drugs (NSAIDS) in carinomas; coronary arterial protection; colorectal neoplasms (tumors) | None |
Activities of similar marketed drugs | None | None | None |
Insights from similar compounds in journal articles (MEDLINE) | None | Intricatin, a similar isofavonoid, is shown to be antimutagenic; Claussequinone has anti-inflammatory activity | None |
Interpretation | Some evidence for anti-inflammatory activity (particularly related to tumors) and CYP2C9 inhibition; mixed evidence on generalized anti-tumor activity and inhibition of HIV-1 RNase H44 | Generalized, nonspecific activity, although may be worth investigating for anti-tumor activity particularly colon cancer. | None |