Sugi Predict

Sugi Predict / Compounds / SCHEMBL1421799

SCHEMBL1421799

SCHEMBL1421799

O=[N+]([O-])C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(Cl)c1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 3/20 0.45
▸ DPP4 P27487 1/20 0.42
▸ S1PR5 Q9H228 3/20 0.41
▸ S1PR1 P21453 2/20 0.41
▸ RORC P51449 2/20 0.41
▸ CYP1A2 P05177 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ CCR5 P51681 1/20 0.39
▸ SLC6A2 P23975 1/20 0.39
▸ SLC6A3 Q01959 1/20 0.39
▸ MAPK1 P28482 1/20 0.39
▸ KCNA5 P22460 1/20 0.38
▸ DRD2 P14416 1/20 0.38
▸ DRD3 P35462 1/20 0.38
▸ TACR2 P21452 1/20 0.38
▸ TACR1 P25103 1/20 0.38

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
SCHEMBL1423432 1.00 SIGMAR1 (0.45) SIGMAR1DPP4S1PR5S1PR1RORC
SCHEMBL2416139 1.00 SIGMAR1 (0.45) SIGMAR1DPP4S1PR5S1PR1RORC
SCHEMBL2415633 0.90 DPP4 (0.40) SIGMAR1DPP4RORCCYP1A2CYP2D6
SCHEMBL1937239 0.90 DPP4 (0.40) SIGMAR1DPP4RORCCYP1A2CYP2D6
SCHEMBL1977814 0.90 S1PR1 (0.41) SIGMAR1DPP4S1PR1RORCCYP1A2
SCHEMBL1975169 0.90 CCR5 (0.41) DPP4RORCCYP1A2CYP2D6MAPT
SCHEMBL1977812 0.90 S1PR1 (0.41) SIGMAR1DPP4S1PR1RORCCYP1A2
SCHEMBL1975167 0.90 CCR5 (0.41) DPP4RORCCYP1A2CYP2D6MAPT
SCHEMBL1977480 0.86 RORC (0.46) SIGMAR1DPP4RORCMAPTCCR5
SCHEMBL1202867 0.86 RORC (0.46) SIGMAR1DPP4RORCMAPTCCR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9346786-B2 Pyrrolidine compounds HOFFMANN-LA ROCHE INC. (US) 2016-05-24 — — US disclosed
US-9226916-B2 Pyrrolidine derivatives HOFFMANN-LA ROCHE INC. (US) 2016-01-05 — — US disclosed
EP-2513084-B1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS HOFFMANN LA ROCHE (CH) 2015-07-22 — — EP disclosed
EP-2513052-B1 PYRROLIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2014-06-04 — — EP disclosed
US-20130203728-A1 PYRROLIDINE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-08-08 — — US disclosed
US-20130184249-A1 PYRROLIDINE DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2013-07-18 — — US disclosed
US-8404679-B2 Pyrrolidine derivatives as NK2 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2013-03-26 — — US disclosed
EP-2513052-A1 PYRROLIDINE DERIVATIVES F. Hoffmann-La Roche AG (CH) 2012-10-24 — — EP disclosed
EP-2513084-A1 PYRROLIDINE DERIVATIVES AS NK - 3 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2012-10-24 — — EP disclosed
US-8293770-B2 Pyrrolidine derivatives as NK-3 receptor antagonists HOFFMANN-LA ROCHE INC. (US) 2012-10-23 — — US disclosed
US-20110152233-A1 PYRROLIDINE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2011-06-23 — — US disclosed
US-20110144081-A1 PYRROLIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2011-06-16 — — US disclosed
EP-2331500-A1 PYRROLIDINE N-BENZYL DERIVATIVES F. Hoffmann-La Roche AG (CH) 2011-06-15 — — EP disclosed
EP-2297098-A1 PYRROLIDINE DERIVATIVES AS NK2 RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2011-03-23 — — EP disclosed
US-20100168088-A1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-07-01 — — US disclosed
WO-2010060703-A1 3-(BENZYLAMINO)-PYRROLIDINE DERIVATIVES AND THEIR USE AS NK-3 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2010-06-03 — — WO disclosed
US-20100113424-A1 N-BENZYL PYRROLIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2010-05-06 — — US disclosed
WO-2010040663-A1 PYRROLIDINE N-BENZYL DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2010-04-15 — — WO disclosed
WO-2009153179-A1 PYRROLIDINE DERIVATIVES AS NK2 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-12-23 — — WO disclosed
US-20090312327-A1 PYRROLIDINE DERIVATIVES AS NK2 RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-12-17 — — 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 (7 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-20110144081-A1 PYRROLIDINE DERIVATIVES TACR1, OPRL1, SLC6A3 SIGMAR1 158/4885DPP4 999/4885S1PR5 506/4885
US-20130203728-A1 PYRROLIDINE COMPOUNDS SLC6A3, OPRL1, OPRK1 SIGMAR1 174/4885DPP4 1604/4885S1PR5 1025/4885
US-20100168088-A1 PYRROLIDINE DERIVATIVES AS NK-3 RECEPTOR ANTAGONISTS OPRK1, OPRL1, OPRD1 SIGMAR1 91/4885DPP4 2359/4885S1PR5 921/4885
US-20100113424-A1 N-BENZYL PYRROLIDINE DERIVATIVES OPRK1, OPRD1, OPRL1 SIGMAR1 166/4885DPP4 2107/4885S1PR5 1341/4885
US-20090312327-A1 PYRROLIDINE DERIVATIVES AS NK2 RECEPTOR ANTAGONISTS TACR2, PRLHR, AVPR2 SIGMAR1 339/4885DPP4 3374/4885S1PR5 618/4885
US-20110152233-A1 PYRROLIDINE COMPOUNDS SLC6A3, OPRL1, OPRK1 SIGMAR1 174/4885DPP4 1604/4885S1PR5 1025/4885
US-20130184249-A1 PYRROLIDINE DERIVATIVES TACR1, OPRL1, SLC6A3 SIGMAR1 158/4885DPP4 999/4885S1PR5 506/4885

“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.