SCHEMBL5375331

SCHEMBL5375331

COc1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1O

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 2/20 0.53
KLK5 Q9Y337 1/20 0.51
PPARA Q07869 1/20 0.50
ITGA4 P13612 1/20 0.49
ITGB7 P26010 1/20 0.49
ACE P12821 1/20 0.49
CTSS P25774 5/20 0.48
CTSK P43235 4/20 0.48
CTSB P07858 3/20 0.48
CTSL P07711 1/20 0.48
TYR P14679 1/20 0.48
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
CACNA1B Q00975 3/20 0.47

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
SCHEMBL9995879 0.92 ITGA4 (0.54) KLK5ITGA4ITGB7CTSSCTSK
SCHEMBL9888267 0.89 PPARA (0.54) TACR1KLK5PPARAACECTSS
SCHEMBL6572493 0.89 PPARA (0.54) TACR1KLK5PPARAACECTSS
SCHEMBL24476991 0.88 KLK5 (0.52) TACR1KLK5ITGA4ITGB7CTSS
SCHEMBL14556176 0.88 ITGA4 (0.50) TACR1KLK5ITGA4ITGB7ACE
SCHEMBL5786508 0.88 KLK5 (0.52) TACR1KLK5ITGA4ITGB7CTSS
SCHEMBL3642228 0.88 KLK5 (0.56) TACR1KLK5PPARAITGA4ITGB7
SCHEMBL3642230 0.88 KLK5 (0.56) TACR1KLK5PPARAITGA4ITGB7
SCHEMBL27406840 0.88 TACR1 (0.54) TACR1KLK5PPARAACECTSS
SCHEMBL4650290 0.87 KLK5 (0.50) TACR1KLK5PPARAACECTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070123532-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO. LTD. (JP) 2007-05-31 US disclosed
US-7166598-B2 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases such as asthma, emesis, an anxiety disorder, pollakiuria, urinary incontinence and irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2007-01-23 US disclosed
EP-1140924-B1 PIPERAZINE DERIVATIVES ASTELLAS PHARMA INC (JP) 2006-03-22 EP disclosed
US-20060014948-A1 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases in humans or animals FUJISAWA PHARMACEUTICAL CO. LTD. (JP) 2006-01-19 US disclosed
EP-1140924-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-10-10 EP disclosed
WO-2000035915-A1 PIPERAZINE DERIVATIVES FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2000-06-22 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 (2 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-20060014948-A1 e.g 1-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-[(2-methoxyethoxy)-methoxy]-4-methylbenzyl]-4-[2-[(3R)-3-methoxymethyl-morpholino]ethyl]piperazine; treating or preventing Tachykinin-mediated diseases in humans or animals PKD2, TAC3, PKD1 TACR1 29/4885KLK5 406/4885PPARA 3261/4885
US-20070123532-A1 PIPERAZINE DERIVATIVES PKD2, SSTR5, IL5 TACR1 12/4885KLK5 203/4885PPARA 1527/4885

“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.