Sugi Predict

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SCHEMBL10107206

SCHEMBL10107206

CC(C)(C)NC(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)(C)C

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 3/20 0.37
▸ TRPA1 O75762 1/20 0.36
▸ CA1 P00915 1/20 0.36
▸ CA2 P00918 1/20 0.36
▸ CA7 P43166 1/20 0.36
▸ POLB P06746 1/20 0.34
▸ ALOX15 P16050 1/20 0.33
▸ TSHR P16473 1/20 0.33
▸ CYP2D6 P10635 1/20 0.33
▸ DGAT1 O75907 1/20 0.32
▸ ELANE P08246 2/20 0.32
▸ CTSS P25774 2/20 0.31
▸ NPC1 O15118 3/20 0.31
▸ RAB9A P51151 3/20 0.31
▸ MAPT P10636 1/20 0.31
▸ CTSV O60911 1/20 0.31
▸ CTSL P07711 1/20 0.31
▸ CTSB P07858 1/20 0.31
▸ CMA1 P23946 1/20 0.31
▸ CTSF Q9UBX1 1/20 0.31

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
SCHEMBL636879 0.86 TRPA1 (0.37) CTSKTRPA1POLBALOX15TSHR
SCHEMBL636880 0.86 TRPA1 (0.37) CTSKTRPA1POLBALOX15TSHR
SCHEMBL13686137 0.85 CA1 (0.36) CTSKCA1CA2CA7CYP2D6
SCHEMBL13684411 0.83 CA1 (0.39) CTSKCA1CA2CA7POLB
SCHEMBL10134776 0.80 CTSK (0.40) CTSKCA1CA2CA7CYP2D6
SCHEMBL4372546 0.78 TRPA1 (0.39) TRPA1CA2POLBELANENPC1
SCHEMBL635858 0.78 TRPA1 (0.39) TRPA1CA2POLBELANENPC1
SCHEMBL14943545 0.78 TRPA1 (0.39) CTSKTRPA1POLBALOX15TSHR
SCHEMBL635859 0.78 TRPA1 (0.39) TRPA1CA2POLBELANENPC1
SCHEMBL12401122 0.76 TRPA1 (0.38) TRPA1POLBELANENPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180215729-A1 NK 1 ANTAGONISTS OPKO HEALTH, INC. 2018-08-02 — — US disclosed
US-20180215729-A1 NK 1 ANTAGONISTS OPKO HEALTH, INC. 2018-08-02 — — US disclosed
US-9469629-B2 NK1 antagonists OPKO HEALTH, INC. (US) 2016-10-18 — — US disclosed
US-20140296196-A1 NK1 ANTAGONISTS OPKO HEALTH, INC. 2014-10-02 — — US disclosed
US-8754216-B2 NK1 antagonists OPKO HEALTH, INC. (US) 2014-06-17 — — US disclosed
US-20120295879-A1 NK1 Antagonists OPKO HEALTH, INC. (US) 2012-11-22 — — US disclosed
US-8207170-B2 Heterocyclic substituted piperazines with CXCR3 antagonist activity SCHERING CORPORATION (US) 2012-06-26 — — US disclosed
US-20120157466-A1 HETEROCYCLIC COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY MERCK SHARP & DOHME CORP. 2012-06-21 — — US disclosed
US-20120157466-A1 HETEROCYCLIC COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY MERCK SHARP & DOHME CORP. 2012-06-21 — — US disclosed
US-8026364-B2 NK1 antagonists OPKO HEALTH, INC. (US) 2011-09-27 — — US disclosed
US-7449447-B2 Peptidomimetic NS3-serine protease inhibitors of hepatitis C virus SCHERING CORPORATION (US) 2008-11-11 — — US disclosed
US-7417045-B2 Heterocyclic substituted pyridine or phenyl compounds with CXCR3 antagonist activity SCHERING CORPORATION (US) 2008-08-26 — — US disclosed
US-7354922-B2 Bridged ring NK1 antagonists SCHERING CORPORATION (US) 2008-04-08 — — US disclosed
US-20080058343-A1 HETEROCYCLIC SUBSTITUTED PIPERAZINE COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY SCHERING CORPORATION AND PHARMACOPEIA, INC. 2008-03-06 — — US disclosed
US-20080039474-A1 NOVEL HETEROCYCLIC SUBSTITUTED PYRIDINE COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY SCHERING CORPORATION 2008-02-14 — — US disclosed
US-20080039474-A1 NOVEL HETEROCYCLIC SUBSTITUTED PYRIDINE COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY SCHERING CORPORATION 2008-02-14 — — US disclosed
US-20070082913-A1 Substituted heterocyclic compounds with CXCR3 antagonist activity SCHERING CORPORATION 2007-04-12 — — US disclosed
US-20070054919-A1 Pyrazinyl substituted piperazine-piperidines with CXCR3 antagonist activity SCHERING CORPORATION 2007-03-08 — — US disclosed
US-20070054919-A1 Pyrazinyl substituted piperazine-piperidines with CXCR3 antagonist activity SCHERING CORPORATION 2007-03-08 — — US disclosed
US-20070021611-A1 Pyridyl and phenyl substituted piperazine-piperidines with CXCR3 antagonist activity SCHERING CORPORATION 2007-01-25 — — US 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 (9 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-20070082913-A1 Substituted heterocyclic compounds with CXCR3 antagonist activity CXCR3, CXCL10, CXCR1 CTSK 3331/4885TRPA1 107/4885CA1 1575/4885
US-20080058343-A1 HETEROCYCLIC SUBSTITUTED PIPERAZINE COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY CXCR3, CXCR1, ACKR3 CTSK 2247/4885TRPA1 39/4885CA1 2004/4885
US-20140296196-A1 NK1 ANTAGONISTS NPSR1, GRPR, PROKR1 CTSK 716/4885TRPA1 161/4885CA1 1995/4885
US-20120157466-A1 HETEROCYCLIC COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY CXCR3, ACKR3, CXCR1 CTSK 2541/4885TRPA1 59/4885CA1 1627/4885
US-20070054919-A1 Pyrazinyl substituted piperazine-piperidines with CXCR3 antagonist activity CXCR3, CXCR1, CCR5 CTSK 2707/4885TRPA1 41/4885CA1 2409/4885
US-20120295879-A1 NK1 Antagonists NPSR1, GRPR, PROKR1 CTSK 716/4885TRPA1 161/4885CA1 1995/4885
US-20070021611-A1 Pyridyl and phenyl substituted piperazine-piperidines with CXCR3 antagonist activity CXCR3, CCR1, CCR5 CTSK 2734/4885TRPA1 46/4885CA1 2644/4885
US-20080039474-A1 NOVEL HETEROCYCLIC SUBSTITUTED PYRIDINE COMPOUNDS WITH CXCR3 ANTAGONIST ACTIVITY CXCR3, CXCR1, ACKR3 CTSK 2311/4885TRPA1 58/4885CA1 1986/4885
US-20180215729-A1 NK 1 ANTAGONISTS BDKRB1, PROKR1, NPSR1 CTSK 473/4885TRPA1 313/4885CA1 2101/4885

“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.