SCHEMBL3455979

SCHEMBL3455979

COc1cc(CCC(=O)OC(C)(C)C)ccc1C#N

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 1/20 0.46
MTNR1B P49286 1/20 0.46
KMT2A Q03164 2/20 0.44
CACNA1H O95180 2/20 0.44
ALOX5 P09917 1/20 0.43
OR51E2 Q9H255 1/20 0.43
CASR P41180 2/20 0.42
S1PR1 P21453 1/20 0.42
ALDH1A1 P00352 1/20 0.42
KCNJ1 P48048 1/20 0.42
KCNH2 Q12809 1/20 0.42
NPC1 O15118 1/20 0.41
TP53 P04637 1/20 0.41
RAB9A P51151 1/20 0.41
HSD17B10 Q99714 1/20 0.41
FFAR1 O14842 1/20 0.41
FFAR4 Q5NUL3 1/20 0.41
SLC22A12 Q96S37 1/20 0.40
STING1 Q86WV6 1/20 0.40
AR P10275 1/20 0.40

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
SCHEMBL3457011 0.84 S1PR1 (0.42) CACNA1HCASRS1PR1ALDH1A1KCNH2
SCHEMBL1906125 0.83 FFAR1 (0.38) CASRS1PR1ALDH1A1KCNH2NPC1
SCHEMBL13326252 0.83 AR (0.41) CASRS1PR1ALDH1A1KCNJ1KCNH2
SCHEMBL7605997 0.83 CYP4F2 (0.51) KMT2AALOX5OR51E2CASRS1PR1
SCHEMBL21222908 0.82 NPC1 (0.52) KMT2AALOX5OR51E2S1PR1ALDH1A1
SCHEMBL28460083 0.82 FFAR1 (0.57) ALOX5OR51E2CASRS1PR1ALDH1A1
SCHEMBL31432797 0.81 CA1 (0.47) KMT2ACACNA1HALDH1A1
SCHEMBL2476790 0.81 RXRA (0.49) AR
SCHEMBL2290474 0.79 PPARG (0.58) MTNR1AMTNR1BKMT2AALOX5OR51E2
SCHEMBL22828999 0.79 ALDH1A1 (0.48) KMT2ACACNA1HALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2250165-B1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2018-07-25 EP disclosed
US-8202856-B2 Triazole oxadiazoles derivatives MERCK SERONO SA (CH) 2012-06-19 US disclosed
US-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO SA (CH) 2010-12-02 US disclosed
EP-2250165-A1 TRIAZOLE OXADIAZOLES DERIVATIVES Merck Serono S.A. (CH) 2010-11-17 EP disclosed
WO-2009080663-A1 TRIAZOLE OXADIAZOLES DERIVATIVES MERCK SERONO S.A. (CH) 2009-07-02 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 (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-20100305092-A1 TRIAZOLE OXADIAZOLES DERIVATIVES OXA1L, RO60, PDCD11 MTNR1A 834/4885MTNR1B 476/4885KMT2A 2565/4885

“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.