SCHEMBL6903041

SCHEMBL6903041

COc1ccccc1CCC(=O)N1C[C@@H]2[C@H](C1)C(c1ccccc1)(c1ccccc1)CC[C@@]2(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
SCHEMBL7582580 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 33 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040097573-A1 Use of a COX-2 inhibitor and a NK-1 receptor antagonist for treating inflammation BOYCE SUSAN (GB) 2004-05-20 US claimed
EP-0912174-B1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH NON-PEPTIDAL NEURIKININ-1 RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2004-04-28 EP claimed
US-20030215456-A1 Method of treating cancer YAO SUI-LONG (US) 2003-11-20 US claimed
US-6525073-B2 For achieving circadian rhythm phase-shifting effect in mammal MERCK & CO. INC. 2003-02-25 US claimed
US-20020035059-A1 Prevention or treatment of insomina with a neurokinin-1 receptor antagonist MERCK & CO., INC. 2002-03-21 US claimed
US-6329401-B1 PREVENTION OR TREATMENT OF SLEEP DISORDER; BY ADMINISTERING A CNS PENETRATING NEUROKININ-1 RECEPTOR ANTAGONIST MERCK & CO., INC. 2001-12-11 US claimed
US-6274604-B1 ADMINISTERING A NEUROKININ-1 RECEPTOR ANTAGONIST TO ACHIEVE A CIRCADIAN RYTHM PHASE-SHIFTING TO IMPROVE THE QUALITY OF SLEEP MERCK & CO., INC. 2001-08-14 US claimed
US-6242446-B1 Method for treating attention deficit disorder MERCK & CO., INC. 2001-06-05 US claimed
EP-0912174-A4 ALTERATION OF CIRCADIAN RHYTHMICITY WITH A TACHYKININ ANTAGONIST MERCK & CO INC (US) 2000-12-06 EP claimed
JP-2000514455-A 2000-10-31 JP claimed
US-6034105-A NEUROKININ RECEPTOR ANTAGONIST; SLEEP DISORDERS MERCK & CO., INC. (US) 2000-03-07 US claimed
EP-0912174-A1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH A TACHYKININ ANTAGONIST Merck & Co., Inc. (US) 1999-05-06 EP claimed
WO-1998002158-A1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH A TACHYKININ ANTAGONIST MERCK & CO., INC. (US) 1998-01-22 WO claimed
US-20040097573-A1 Use of a COX-2 inhibitor and a NK-1 receptor antagonist for treating inflammation BOYCE SUSAN (GB) 2004-05-20 US disclosed
EP-0912174-B1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH NON-PEPTIDAL NEURIKININ-1 RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2004-04-28 EP disclosed
US-20030215456-A1 Method of treating cancer YAO SUI-LONG (US) 2003-11-20 US disclosed
US-5981526-A SYNERGISTIC TREATMENT OR PREVENTION OF MIGRAINE MERCK SHARP & DOHME LTD. (GB) 1999-11-09 US disclosed
US-5972938-A ADMINISTERING A TACHYKININ RECEPTOR ANTAGONIST TO TREAT OR PREVENT PSYCHOIMMUNOLOGIC DISORDER WHERE THE ORIGIN OR PROGRESSION IS CONTRIBUTED TO DIRECTLY OR INDIRECTLY BY PSYCHOLOGICAL STIMULI MERCK & CO., INC. (US) 1999-10-26 US disclosed
EP-0912174-A1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH A TACHYKININ ANTAGONIST Merck & Co., Inc. (US) 1999-05-06 EP disclosed
WO-1998002158-A1 ALTERATION OF CIRCADIAN RHYTHMICITY WITH A TACHYKININ ANTAGONIST MERCK & CO., INC. (US) 1998-01-22 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-20020035059-A1 Prevention or treatment of insomina with a neurokinin-1 receptor antagonist MTNR1A, PROKR1, NTSR2 TACR1 45/4885FNTA 4439/4885FNTB 4505/4885
US-20040097573-A1 Use of a COX-2 inhibitor and a NK-1 receptor antagonist for treating inflammation PTGS1, PTGS2, PTGES2 TACR1 34/4885FNTA 4136/4885FNTB 4654/4885
US-20030215456-A1 Method of treating cancer TACR1, TACR2, KLK3 TACR1 1/4885FNTA 2302/4885FNTB 3220/4885

“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.