SCHEMBL7582580

SCHEMBL7582580

COc1ccccc1CCC(=O)N1CC2[C@H](C1)C(c1ccccc1)(c1ccccc1)CCC2(O)c1ccccc1OC

nearest known ligand 0.66

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 5/20 0.66
FNTA P49354 6/20 0.54
FNTB P49356 6/20 0.54
MEN1 O00255 3/20 0.48
KMT2A Q03164 3/20 0.48
CYP3A4 P08684 1/20 0.48
MAPT P10636 1/20 0.48
TSHR P16473 1/20 0.48
CYP2C19 P33261 1/20 0.48
S1PR1 P21453 2/20 0.44
GRIN2B Q13224 1/20 0.43
CASP3 P42574 1/20 0.41
CASP7 P55210 1/20 0.41
SIGMAR1 Q99720 1/20 0.39

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
SCHEMBL7768047 1.00 TACR1 (0.66) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL6903041 1.00 TACR1 (0.66) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8545840 0.91 TACR1 (0.67) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8956909 0.91 TACR1 (0.67) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8548669 0.87 TACR1 (0.64) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8956927 0.87 TACR1 (0.64) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8956845 0.86 TACR1 (0.68) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8957044 0.86 TACR1 (0.68) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8957083 0.86 TACR1 (0.68) TACR1FNTAFNTBMEN1KMT2A
SCHEMBL8956821 0.84 TACR1 (0.61) TACR1FNTAFNTBMEN1KMT2A

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
EP-1079863-A1 USE OF A COX-2 INHIBITOR AND A NK-1 RECEPTOR ANTAGONIST FOR TREATING INFLAMMATION MERCK SHARP & DOHME LTD. (GB) 2001-03-07 EP claimed
WO-1999059635-A1 USE OF A COX-2 INHIBITOR AND A NK-1 RECEPTOR ANTAGONIST FOR TREATING INFLAMMATION MERCK SHARP & DOHME LIMITED (GB) 1999-11-25 WO claimed
EP-0799056-B1 USE OF A NK-1 RECEPTOR ANTAGONIST AND AN OPIOID ANALGESIC MERCK SHARP & DOHME (GB) 2002-03-27 EP disclosed
US-20020035059-A1 Prevention or treatment of insomina with a neurokinin-1 receptor antagonist MERCK & CO., INC. 2002-03-21 US disclosed
US-6180624-B1 BY ADMINISTERING A COMBINATION OF A MORPHOLINE OR THIOMORPHOLINE TACHYKININ ANTAGONIST AND AN OPIOID ANALGESIC MERCK SHARP & DOHME LIMITED (GB) 2001-01-30 US disclosed
US-6162805-A Use of an NK-1 receptor antagonist and an SSRI for treating obesity MERCK SHARP & DOHME LIMITED (GB) 2000-12-19 US disclosed
US-6090819-A Use of NK-1 receptor antagonists for treating mania MERCK SHARP & DOHME, LTD. (GB) 2000-07-18 US disclosed
EP-0799056-A1 USE OF A TACHYKININ ANTAGONIST AND AN OPIOID ANALGESIC MERCK SHARP & DOHME LTD. (GB) 1997-10-08 EP disclosed
WO-1996020009-A1 USE OF A TACHYKININ ANTAGONIST AND AN OPIOID ANALGESIC MERCK SHARP & DOHME LIMITED (GB) 1996-07-04 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-20020035059-A1 Prevention or treatment of insomina with a neurokinin-1 receptor antagonist MTNR1A, PROKR1, NTSR2 TACR1 45/4885FNTA 4439/4885FNTB 4505/4885

“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.