SCHEMBL986683

SCHEMBL986683

COC(=O)c1nc(Br)sc1-c1ccc(C)c(C)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 7/20 0.51
PKM P14618 4/20 0.51
RCE1 Q9Y256 1/20 0.51
ALDH1A1 P00352 7/20 0.48
SMN1; SMN2 Q16637 6/20 0.48
L3MBTL1 Q9Y468 3/20 0.48
HSD17B10 Q99714 3/20 0.47
HPGD P15428 2/20 0.47
GAA P10253 2/20 0.41
MAPT P10636 4/20 0.40
LMNA P02545 3/20 0.40
HTT P42858 3/20 0.40
TP53 P04637 2/20 0.39
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
POLB P06746 1/20 0.37
NPSR1 Q6W5P4 3/20 0.37
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37
S1PR4 O95977 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
SCHEMBL269966 0.87 KDM4E (0.52) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL1964753 0.85 KDM4E (0.70) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL2541994 0.84 ALDH1A1 (0.55) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL27814745 0.84 MCL1 (0.43) ALDH1A1SMN1; SMN2HSD17B10MAPTLMNA
SCHEMBL2056664 0.83 KDM4E (0.48) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL1339928 0.82 KDM4E (0.52) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL924140 0.80 KDM4E (0.53) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL980858 0.80 KDM4E (0.71) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL981446 0.78 KDM4E (0.51) KDM4EPKMRCE1ALDH1A1SMN1; SMN2
SCHEMBL982254 0.78 KDM4E (0.52) KDM4EPKMRCE1ALDH1A1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8236801-B2 2-aza-bicyclo[2.2.1]heptane derivatives ACTELION PHARMACEUTICALS LTD. (CH) 2012-08-07 US disclosed
EP-2247586-B1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2012-04-25 EP disclosed
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD. (CH) 2011-09-01 US disclosed
EP-2334643-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES Actelion Pharmaceuticals Ltd. (CH) 2011-06-22 EP disclosed
US-20110105491-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD. (CH) 2011-05-05 US disclosed
US-20110009401-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD. (CH) 2011-01-13 US disclosed
EP-2247586-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES Actelion Pharmaceuticals Ltd. (CH) 2010-11-10 EP disclosed
WO-2010044054-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES ACTELION PHARMACEUTICALS LTD (CH) 2010-04-22 WO disclosed
WO-2010038200-A1 OXAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2010-04-08 WO disclosed
WO-2010004507-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS ACTELION PHARMACEUTICALS LTD (CH) 2010-01-14 WO disclosed
WO-2009104155-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES ACTELION PHARMACEUTICALS LTD (CH) 2009-08-27 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 (3 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-20110105491-A1 THIAZOLIDINE COMPOUNDS AS OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, OXTR KDM4E 3641/4885PKM 2689/4885RCE1 3539/4885
US-20110212968-A1 PHENETHYLAMIDE DERIVATIVES AND THEIR HETEROCYCLIC ANALOGUES HCRTR2, HCRTR1, HRH3 KDM4E 452/4885PKM 2251/4885RCE1 2286/4885
US-20110009401-A1 2-AZA-BICYCLO[2.2.1]HEPTANE DERIVATIVES HCRTR2, HCRTR1, HCAR2 KDM4E 933/4885PKM 4695/4885RCE1 3049/4885

“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.