SCHEMBL3071191

SCHEMBL3071191

C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2F)cc(S(C)(=O)=O)c1)c1ccc(C(F)(F)F)[n+]([O-])c1

nearest known ligand 0.51

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP2C9 P11712 1/20 0.51
P2RX3 P56373 1/20 0.51
DGAT2 Q96PD7 1/20 0.46
WDR5 P61964 6/20 0.40
PTGS2 P35354 1/20 0.38
ROCK2 O75116 2/20 0.35
ROCK1 Q13464 2/20 0.35
ALDH1A1 P00352 1/20 0.35
LMNA P02545 1/20 0.35
MAPK1 P28482 2/20 0.35
BACE1 P56817 1/20 0.35
PHGDH O43175 1/20 0.35

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
SCHEMBL21091782 0.90 CYP2C9 (0.41) CYP2C9P2RX3DGAT2WDR5PTGS2
SCHEMBL16504277 0.90 CYP2C9 (0.41) CYP2C9P2RX3DGAT2WDR5PTGS2
SCHEMBL13092755 0.87 CYP2C9 (0.49) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL16504276 0.85 CYP2C9 (0.48) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL13095464 0.85 P2RX3 (0.66) CYP2C9P2RX3DGAT2ROCK2MAPK1
SCHEMBL2263089 0.84 CYP2C9 (0.52) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL2264658 0.80 CYP2C9 (0.55) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL13095479 0.79 P2RX3 (0.79) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL2261464 0.78 CYP2C9 (0.52) CYP2C9P2RX3DGAT2WDR5ROCK2
SCHEMBL12388301 0.77 CYP2C9 (0.47) CYP2C9P2RX3DGAT2WDR5ROCK2

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-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 US claimed
EP-2215049-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2019-06-12 EP disclosed
US-8247401-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-8247401-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2012-08-21 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 US disclosed
US-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2010-10-21 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 (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-20100266714-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 CYP2C9 4126/4885P2RX3 1/4885DGAT2 3948/4885

“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.