SCHEMBL347680

SCHEMBL347680

C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)c2ccn(C)c2c1)c1ccc(C(F)(F)F)[n+]([O-])c1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
DGAT2 Q96PD7 5/20 0.55
CYP2C9 P11712 1/20 0.47
P2RX3 P56373 1/20 0.47
PPARG P37231 2/20 0.38
WDR5 P61964 3/20 0.38
ROCK2 O75116 1/20 0.37
ALDH1A1 P00352 1/20 0.37
LMNA P02545 1/20 0.37
SCN9A Q15858 3/20 0.37
SCN5A Q14524 3/20 0.37
PHGDH O43175 1/20 0.37
RIPK1 Q13546 1/20 0.36

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
SCHEMBL19773485 0.89 DGAT2 (0.44) DGAT2CYP2C9P2RX3PPARGWDR5
SCHEMBL13092755 0.73 CYP2C9 (0.49) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL3071191 0.72 CYP2C9 (0.51) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL451640 0.72 DGAT2 (0.48) DGAT2CYP2C9P2RX3PPARGWDR5
SCHEMBL2263089 0.72 CYP2C9 (0.52) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL10193264 0.72 DGAT2 (0.41) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL16504276 0.72 CYP2C9 (0.48) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL13095509 0.71 P2RX3 (0.64) DGAT2CYP2C9P2RX3WDR5ROCK2
SCHEMBL21523230 0.71 DGAT2 (1.00) DGAT2
SCHEMBL20166395 0.71 DGAT2 (1.00) DGAT2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8569512-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2013-10-29 US disclosed
US-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME LLC 2012-01-19 US disclosed
WO-2010111060-A1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME CORP. (US) 2010-09-30 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-20120015052-A1 P2X3 RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN P2RX3, P2RX1, P2RX2 DGAT2 3948/4885CYP2C9 4126/4885P2RX3 1/4885

“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.