SCHEMBL81302

SCHEMBL81302

COc1ccc(C#CCOC2CCCCO2)cc1C

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTAFR P25105 1/20 0.41
GRM5 P41594 1/20 0.41
GCK P35557 1/20 0.41
SMN1; SMN2 Q16637 4/20 0.39
CRHBP P24387 2/20 0.39
CRHR2 Q13324 2/20 0.39
MAPT P10636 1/20 0.39
NPC1 O15118 1/20 0.38
RAB9A P51151 1/20 0.38
RORC P51449 2/20 0.38
ALDH1A1 P00352 2/20 0.37
PDE4B Q07343 2/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
TSHR P16473 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
GAA P10253 1/20 0.34
HTT P42858 1/20 0.34
TDP1 Q9NUW8 1/20 0.34
KDM4C Q9H3R0 1/20 0.34

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
SCHEMBL80213 0.86 GRM5 (0.44) PTAFRGRM5GCKNPC1RAB9A
SCHEMBL93016 0.78 SMN1; SMN2 (0.47) SMN1; SMN2CRHBPCRHR2MAPTNPC1
SCHEMBL22252667 0.77 GRM5 (0.42) GRM5GCKNPC1RAB9ARORC
SCHEMBL9763296 0.77 GRM5 (0.42) GRM5GCKNPC1RAB9ARORC
SCHEMBL21058120 0.77 GRM5 (0.42) GRM5GCKSMN1; SMN2NPC1RAB9A
SCHEMBL31558454 0.77 GRM5 (0.44) GRM5GCKMAPTNPC1RAB9A
SCHEMBL5990774 0.76 GRM5 (0.44) PTAFRGRM5GCKNPC1RAB9A
SCHEMBL81084 0.76 GRM5 (0.44) PTAFRGRM5GCKSMN1; SMN2NPC1
SCHEMBL19915612 0.76 GCK (0.34) PTAFRGRM5GCKSMN1; SMN2NPC1
SCHEMBL25230426 0.76 GRM5 (0.46) PTAFRGRM5GCKNPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10370388-B2 Heterocyclic compounds and methods of their use NOVARTIS AG (CH) 2019-08-06 US disclosed
US-20170145032-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF THEIR USE SPINIFEX PHARMACEUTICALS PTY LTD (AU) 2017-05-25 US disclosed
US-9624243-B2 Heterocyclic compounds and methods of their use NOVARTIS AG (CH) 2017-04-18 US disclosed
EP-2168944-B1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORP (JP) 2016-05-11 EP disclosed
US-20140378430-A1 Heterocyclic Compounds and Methods of Their Use SPINIFEX PHARMACEUTICALS PTY LTD (AU) 2014-12-25 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-8129361-B2 Amine compound and pharmaceutical use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2012-03-06 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2010-07-15 US disclosed
EP-2168944-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF Mitsubishi Tanabe Pharma Corporation (JP) 2010-03-31 EP 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-10370388-B2 Heterocyclic compounds and methods of their use AGTR2, AGTR1, BDKRB2 PTAFR 426/4885GRM5 489/4885GCK 3450/4885
US-20140378430-A1 Heterocyclic Compounds and Methods of Their Use AGTR2, AGTR1, BDKRB2 PTAFR 434/4885GRM5 504/4885GCK 3438/4885
US-20170145032-A1 HETEROCYCLIC COMPOUNDS AND METHODS OF THEIR USE AGTR2, AGTR1, BDKRB2 PTAFR 434/4885GRM5 504/4885GCK 3438/4885
US-20100179216-A1 AMINE COMPOUND AND PHARMACEUTICAL USE THEREOF HLA-B, HLA-A, HLA-C PTAFR 1884/4885GRM5 1319/4885GCK 1538/4885

“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.