Sugi Predict

Sugi Predict / Compounds / SCHEMBL773415

SCHEMBL773415

SCHEMBL773415

CC(C)Cn1ncc(-c2nc(-c3ccc(CN(C)CC(=O)O)cc3)no2)c1-c1ccncc1

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ S1PR1 P21453 16/20 0.67
▸ NPC1 O15118 1/20 0.39
▸ ALDH1A1 P00352 1/20 0.39
▸ LMNA P02545 1/20 0.39
▸ TP53 P04637 1/20 0.39
▸ MAPT P10636 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ S1PR4 O95977 1/20 0.38
▸ S1PR3 Q99500 1/20 0.38
▸ S1PR5 Q9H228 1/20 0.38
▸ POLB P06746 1/20 0.38
▸ HDAC4 P56524 1/20 0.37
▸ HDAC1 Q13547 1/20 0.37
▸ HDAC7 Q8WUI4 1/20 0.37
▸ HDAC6 Q9UBN7 1/20 0.37
▸ HDAC9 Q9UKV0 1/20 0.37
▸ HDAC5 Q9UQL6 1/20 0.37

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
SCHEMBL774789 0.87 S1PR1 (0.65) S1PR1NPC1ALDH1A1LMNATP53
SCHEMBL774221 0.83 S1PR1 (0.70) S1PR1NPC1ALDH1A1LMNATP53
SCHEMBL774119 0.82 S1PR1 (0.68) S1PR1
SCHEMBL773388 0.82 S1PR1 (0.66) S1PR1NPC1ALDH1A1LMNATP53
SCHEMBL771733 0.80 S1PR1 (1.00) S1PR1S1PR4S1PR3S1PR5
SCHEMBL774857 0.80 S1PR1 (0.65) S1PR1NPC1ALDH1A1LMNATP53
SCHEMBL771826 0.79 S1PR1 (0.64) S1PR1NPC1ALDH1A1LMNATP53
SCHEMBL774710 0.77 S1PR1 (0.82) S1PR1S1PR4S1PR3S1PR5
SCHEMBL804599 0.76 S1PR1 (0.45) S1PR1S1PR4S1PR3S1PR5
SCHEMBL773792 0.75 S1PR1 (0.75) S1PR1S1PR4S1PR3S1PR5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2440554-B1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO SA (CH) 2016-10-05 — — EP disclosed
EP-2440554-B1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO SA (CH) 2016-10-05 — — EP disclosed
US-8802663-B2 Pyrazole oxadiazole derivatives as S1P1 agonists MERCK SERONO SA (CH) 2014-08-12 — — US disclosed
US-8802663-B2 Pyrazole oxadiazole derivatives as S1P1 agonists MERCK SERONO SA (CH) 2014-08-12 — — US disclosed
US-8802663-B2 Pyrazole oxadiazole derivatives as S1P1 agonists MERCK SERONO SA (CH) 2014-08-12 — — US disclosed
EP-2440554-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS Merck Serono S.A. (CH) 2012-04-18 — — EP disclosed
US-20120071460-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO SA (CH) 2012-03-22 — — US disclosed
US-20120071460-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO SA (CH) 2012-03-22 — — US disclosed
US-20120071460-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO SA (CH) 2012-03-22 — — US disclosed
WO-2010142628-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO S.A. (CH) 2010-12-16 — — WO disclosed
WO-2010142628-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS MERCK SERONO S.A. (CH) 2010-12-16 — — 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 (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-20120071460-A1 PYRAZOLE OXADIAZOLE DERIVATIVES AS S1P1 AGONISTS S1PR1, S1PR3, S1PR2 S1PR1 1/4885NPC1 734/4885ALDH1A1 1615/4885

“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.