SCHEMBL4440026

SCHEMBL4440026

Fc1ccc([C@@H]2NCCO[C@@H]2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 16/20 0.81
TP53 P04637 2/20 0.53
CYP1A2 P05177 2/20 0.53
CYP3A4 P08684 2/20 0.53
CYP2D6 P10635 2/20 0.53
TSHR P16473 2/20 0.53
MEN1 O00255 2/20 0.53
KMT2A Q03164 2/20 0.53
MAPT P10636 1/20 0.53
CYP2C9 P11712 1/20 0.53
CYP2C19 P33261 1/20 0.53
THPO P40225 1/20 0.53
HSD17B10 Q99714 1/20 0.53
GMNN O75496 1/20 0.52
LMNA P02545 1/20 0.52
PMP22 Q01453 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
NPSR1 Q6W5P4 1/20 0.52
SCN9A Q15858 1/20 0.44
TACR2 P21452 1/20 0.43

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
SCHEMBL7906246 1.00 TACR1 (0.81) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7019985 1.00 TACR1 (0.81) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7506741 0.91 TACR1 (0.81) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7029562 0.90 TACR1 (0.69) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL264433 0.89 TACR1 (1.00) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7020109 0.89 TACR1 (1.00) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7023200 0.89 TACR1 (1.00) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL264432 0.89 TACR1 (1.00) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL7964713 0.89 TACR1 (0.64) TACR1TP53CYP1A2CYP3A4CYP2D6
SCHEMBL1532499 0.89 TACR1 (0.64) TACR1TP53CYP1A2CYP3A4CYP2D6

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20020002164-A1 Morpholine and thiomorpholine tachykinin receptor antagonists MERCK & CO., INC. 2002-01-03 US claimed
US-6048859-A ANTIEMETIC AGENT MERCK & CO., INC. (US) 2000-04-11 US claimed
EP-0577394-B1 Morpholine and thiomorpholine tachykinin receptor antagonists MERCK & CO INC (US) 1999-11-10 EP claimed
WO-1995023798-A1 PRODRUGS OF MORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1995-09-08 WO claimed
WO-1994000440-A1 MORPHOLINE AND THIOMORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1994-01-06 WO claimed
EP-0577394-A1 Morpholine and thiomorpholine tachykinin receptor antagonists MERCK & CO. INC. (US) 1994-01-05 EP claimed
WO-2009116081-A2 AN IMPROVED PROCESS FOR THE PREPARATION OF APREPITANT MSN LABORATORIES LIMITED (IN) 2009-09-24 WO disclosed
US-6638930-B2 Antiinflammatory agents, analgesics, antiasthmatics, antiemitics and calcium channel blockers for angina, hypertension or ischemia MERCK & CO. INC. 2003-10-28 US disclosed
EP-0748320-B1 PRODRUGS OF MORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2002-11-13 EP disclosed
US-20020002164-A1 Morpholine and thiomorpholine tachykinin receptor antagonists MERCK & CO., INC. 2002-01-03 US disclosed
US-6235735-B1 AFTERTREATMENT OF RADIATION THERAPY MERCK & CO., INC. 2001-05-22 US disclosed
EP-0734381-B1 MORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO INC (US) 2000-07-05 EP disclosed
US-6048859-A ANTIEMETIC AGENT MERCK & CO., INC. (US) 2000-04-11 US disclosed
EP-0748320-A1 PRODRUGS OF MORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO. INC. (US) 1996-12-18 EP disclosed
EP-0734381-A1 MORPHOLINE AND THIOMORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO. INC. (US) 1996-10-02 EP disclosed
US-5512570-A Treatment of emesis with morpholine tachykinin receptor antagonists MERCK & CO., INC. (US) 1996-04-30 US disclosed
WO-1995023798-A1 PRODRUGS OF MORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1995-09-08 WO disclosed
WO-1995016679-A1 MORPHOLINE AND THIOMORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1995-06-22 WO disclosed
WO-1994000440-A1 MORPHOLINE AND THIOMORPHOLINE TACHYKININ RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1994-01-06 WO disclosed
EP-0577394-A1 Morpholine and thiomorpholine tachykinin receptor antagonists MERCK & CO. INC. (US) 1994-01-05 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 (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-20020002164-A1 Morpholine and thiomorpholine tachykinin receptor antagonists TRPM7, TRPM2, TRPM5 TACR1 23/4885TP53 4582/4885CYP1A2 1179/4885

“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.