SCHEMBL681341

SCHEMBL681341

CCC(CC)(Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)cc1)C(C)=O

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
PPARD Q03181 10/20 0.44
PPARA Q07869 9/20 0.44
PPARG P37231 3/20 0.41
STAT3 P40763 1/20 0.39
HTR7 P34969 1/20 0.38
MCL1 Q07820 1/20 0.38
TP53 P04637 1/20 0.38
THRB P10828 1/20 0.38
HTR1A P08908 1/20 0.37
SRPK1 Q96SB4 1/20 0.37
MAPT P10636 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL2902922 0.94 PPARD (0.47) PPARDPPARAPPARGSTAT3HTR7
SCHEMBL4808451 0.88 PPARA (0.59) PPARDPPARAPPARG
SCHEMBL4804485 0.87 PPARA (0.48) PPARDPPARAPPARGMAPT
SCHEMBL5999249 0.87 PPARD (0.42) PPARDPPARAPPARGHTR7TP53
SCHEMBL14411904 0.86 PPARD (0.44) PPARDPPARAPPARGHTR7HTR1A
SCHEMBL4808683 0.86 PPARD (0.51) PPARDPPARAPPARGHTR1A
SCHEMBL4851159 0.85 PPARD (0.51) PPARDPPARAPPARGHTR7MCL1
SCHEMBL2065429 0.85 PPARD (0.44) PPARDPPARAPPARGMCL1TP53
SCHEMBL4806322 0.84 PPARD (0.43) PPARDPPARAPPARGHTR7HTR1A
SCHEMBL4808137 0.84 PPARA (0.57) PPARDPPARAPPARG

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541456-B2 Roflumilast for the treatment of diabetes mellitus type 2 TAKEDA GMBH (DE) 2013-09-24 US disclosed
US-8541456-B2 Roflumilast for the treatment of diabetes mellitus type 2 TAKEDA GMBH (DE) 2013-09-24 US disclosed
US-20110269750-A1 ROFLUMILAST FOR THE TREATMENT OF DIABETES MELLITUS NYCOMED GMBH (DE) 2011-11-03 US 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 (1 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-20110269750-A1 ROFLUMILAST FOR THE TREATMENT OF DIABETES MELLITUS PPARD, PPARA, PPARG PPARD 1/4885PPARA 2/4885PPARG 3/4885

“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.