Sugi Predict

Sugi Predict / Compounds / SCHEMBL2795285

SCHEMBL2795285

SCHEMBL2795285

Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](C)N(C(=O)O)C2)cc1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 3/20 0.41
▸ ALDH1A1 P00352 5/20 0.40
▸ CYP2C9 P11712 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ POLB P06746 1/20 0.40
▸ STAT3 P40763 1/20 0.39
▸ CYP2D6 P10635 4/20 0.39
▸ CYP1A2 P05177 1/20 0.39
▸ ACHE P22303 1/20 0.38
▸ CYP3A4 P08684 2/20 0.38
▸ CYP2C19 P33261 1/20 0.38
▸ MAPT P10636 1/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ HCRTR2 O43614 5/20 0.37
▸ HCRTR1 O43613 4/20 0.37
▸ TAS2R14 Q9NYV8 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
SCHEMBL1716890 0.85 GPR119 (0.41) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL1716891 0.83 ALDH1A1 (0.37) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL12411830 0.82 CYP2D6 (0.42) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL18367815 0.82 CYP2D6 (0.42) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL4811300 0.81 POLB (0.41) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL7000711 0.80 ALDH1A1 (0.45) ALDH1A1KMT2APOLBSTAT3CYP2D6
SCHEMBL13740063 0.80 ALDH1A1 (0.45) ALDH1A1KMT2APOLBSTAT3CYP2D6
SCHEMBL13738496 0.80 ALDH1A1 (0.45) ALDH1A1KMT2APOLBSTAT3CYP2D6
SCHEMBL23705651 0.79 STAT3 (0.44) TSHRALDH1A1CYP2C9MEN1KMT2A
SCHEMBL3301225 0.79 TSHR (0.33) TSHRHCRTR2

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
EP-2297135-B1 PROCESS FOR THE PREPARATION OF AN OREXIN RECEPTOR ANTAGONIST MERCK SHARP & DOHME (US) 2015-06-17 — — EP disclosed
US-8674093-B2 Process for the preparation of an orexin receptor antagonist MERCK CANADA INC. (CA) 2014-03-18 — — US disclosed
US-8569311-B2 Pyridyl piperidine orexin receptor antagonists Merch Sharp & Dohme Corp. (US) 2013-10-29 — — US disclosed
US-20120295921-A1 PYRIDYL PIPERIDINE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2012-11-22 — — US disclosed
US-8242121-B2 Pyridyl piperidine orexin receptor antagonists MERCK SHARP & DOHME CORP. (US) 2012-08-14 — — US disclosed
US-20100168134-A1 PYRIDYL PIPERIDINE OREXIN RECEPTOR ANTAGONISTS MERCK SHARP & DOHME LLC 2010-07-01 — — 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 (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-20120295921-A1 PYRIDYL PIPERIDINE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, OXTR TSHR 171/4885ALDH1A1 2437/4885CYP2C9 3520/4885
US-20100168134-A1 PYRIDYL PIPERIDINE OREXIN RECEPTOR ANTAGONISTS HCRTR2, HCRTR1, OXTR TSHR 157/4885ALDH1A1 1366/4885CYP2C9 2400/4885

“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.