SCHEMBL451640

SCHEMBL451640

C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)c2nnc(-c3ccccn3)n2c1)c1ccc(C(F)(F)F)[n+]([O-])c1

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
DGAT2 Q96PD7 5/20 0.48
CYP2C9 P11712 1/20 0.44
P2RX3 P56373 1/20 0.44
WDR5 P61964 1/20 0.37
PPARG P37231 3/20 0.36
KCNK3 O14649 1/20 0.35
CNR2 P34972 1/20 0.35
PHGDH O43175 2/20 0.35
GPR39 O43194 1/20 0.35
TACR3 P29371 1/20 0.34
NTRK1 P04629 2/20 0.34
IDO1 P14902 1/20 0.34

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
SCHEMBL451880 0.74 TACR3 (0.45) CYP2C9TACR3
SCHEMBL454669 0.72 SQOR (0.41) CYP2C9TACR3
SCHEMBL347680 0.72 DGAT2 (0.55) DGAT2CYP2C9P2RX3WDR5PPARG
SCHEMBL2261464 0.68 CYP2C9 (0.52) DGAT2CYP2C9P2RX3WDR5
SCHEMBL13092889 0.68 P2RX3 (0.65) DGAT2CYP2C9P2RX3WDR5PHGDH
SCHEMBL451719 0.68 P2RX3 (0.47) CYP2C9P2RX3PPARGPHGDHIDO1
SCHEMBL16504274 0.67 P2RX3 (0.63) DGAT2CYP2C9P2RX3WDR5CNR2
SCHEMBL2263089 0.67 CYP2C9 (0.52) DGAT2CYP2C9P2RX3WDR5
SCHEMBL3070767 0.67 P2RX3 (0.64) DGAT2CYP2C9P2RX3WDR5PHGDH
SCHEMBL3070764 0.67 P2RX3 (0.64) DGAT2CYP2C9P2RX3WDR5PHGDH

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-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
EP-2410857-B1 P2X3, RECEPTOR ANTAGONISTS FOR TREATMENT OF PAIN MERCK SHARP & DOHME (US) 2014-01-29 EP disclosed
US-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain MERCK SHARP & DOHME LLC 2012-03-15 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-20120064181-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.