SCHEMBL2108663

SCHEMBL2108663

Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(=O)c(-c3ccc(C#N)cc3)coc2c1

nearest known ligand 0.64

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PPARD Q03181 12/20 0.64
PPARA Q07869 7/20 0.64
PPARG P37231 5/20 0.52
FFAR1 O14842 10/20 0.49
CHRM5 P08912 1/20 0.46
SLC6A3 Q01959 1/20 0.46
ALDH2 P05091 1/20 0.44
MAOA P21397 1/20 0.44
MAOB P27338 1/20 0.44
TERT O14746 1/20 0.44

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2107504 0.90 PPARD (0.70) PPARDPPARAPPARGFFAR1ALDH2
SCHEMBL2109131 0.86 PPARD (0.67) PPARDPPARAPPARGFFAR1CHRM5
SCHEMBL2107711 0.85 PPARD (0.61) PPARDPPARAPPARGFFAR1ALDH2
SCHEMBL2105902 0.85 PPARD (0.66) PPARDPPARAPPARGFFAR1ALDH2
SCHEMBL2107413 0.85 PPARD (0.65) PPARDPPARAPPARGFFAR1CHRM5
SCHEMBL2108166 0.84 PPARD (0.71) PPARDPPARAPPARGFFAR1CHRM5
SCHEMBL2108828 0.82 PPARD (0.58) PPARDPPARAPPARGFFAR1
SCHEMBL3729201 0.82 PPARD (0.63) PPARDPPARAPPARGFFAR1CHRM5
SCHEMBL2108435 0.75 ALDH2 (0.58) ALDH2MAOAMAOB
SCHEMBL29089216 0.75 TERT (0.68) ALDH2MAOAMAOBTERT

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8158810-B2 ALDH-2 inhibitors in the treatment of addiction GILEAD SCIENCES, INC. (US) 2012-04-17 US disclosed
EP-2231149-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV Therapeutics Inc. (US) 2010-09-29 EP disclosed
US-20090209533-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION AMYGDALA NEUROSCIENCES, INC. 2009-08-20 US disclosed
WO-2009061924-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS CV THERAPEUTICS, INC. (US) 2009-05-14 WO disclosed
US-20090124672-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS AMYGDALA NEUROSCIENCES, INC. 2009-05-14 US disclosed
EP-2046769-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2009-04-15 EP disclosed
US-20080207610-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION AMYGDALA NEUROSCIENCES, INC. 2008-08-28 US disclosed
US-20080032995-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION AMYGDALA NEUROSCIENCES, INC. 2008-02-07 US disclosed
WO-2008014497-A2 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION CV THERAPEUTICS, INC. (US) 2008-01-31 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080207610-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION ALDH1A1, ADH1A, ALDH3A1 PPARD 1526/4885PPARA 1031/4885PPARG 1635/4885
US-20090209533-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF ADDICTION ALDH1A1, ADH1A, ALDH3A1 PPARD 1526/4885PPARA 1031/4885PPARG 1635/4885
US-20080032995-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF DRUG ADDICTION ALDH1A1, ADH1A, ALDH3A1 PPARD 1775/4885PPARA 1249/4885PPARG 1853/4885
US-20090124672-A1 ALDH-2 INHIBITORS IN THE TREATMENT OF PSYCHIATRIC DISORDERS ALDH2, ALDH1A2, ALDH1A1 PPARD 821/4885PPARA 865/4885PPARG 598/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.