SCHEMBL454067

SCHEMBL454067

Cc1noc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)c3[nH]c(=O)n(CC(C)(C)O)c3c2)n1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GRIN1 Q05586 3/20 0.40
GRIN2B Q13224 3/20 0.40
PIK3CA P42336 1/20 0.39
DGAT2 Q96PD7 2/20 0.38
PDE2A O00408 3/20 0.37
RIPK1 Q13546 1/20 0.37
EGFR P00533 1/20 0.35
ROCK2 O75116 1/20 0.35
BACE1 P56817 2/20 0.35
KCNT1 Q5JUK3 2/20 0.34
TP53 P04637 2/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
B3GNT2 Q9NY97 1/20 0.34
KCNQ1 P51787 1/20 0.33
KCNH2 Q12809 1/20 0.33
CACNA1C Q13936 1/20 0.33
SCN5A Q14524 1/20 0.33
KCNMB1 Q16558 1/20 0.33
KCNT2 Q6UVM3 1/20 0.33

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
SCHEMBL454322 0.78 DGAT2 (0.40) DGAT2RIPK1ROCK2BACE1KCNT1
SCHEMBL452001 0.77 PIK3CA (0.43) GRIN1GRIN2BPIK3CAEGFRB3GNT2
SCHEMBL451909 0.77 PIK3CA (0.41) GRIN1GRIN2BPIK3CATP53
SCHEMBL2265558 0.75 RIPK1 (0.41) PIK3CADGAT2PDE2ARIPK1KCNT1
SCHEMBL2260981 0.75 RIPK1 (0.41) PIK3CADGAT2PDE2ARIPK1KCNT1
SCHEMBL2265056 0.75 RIPK1 (0.41) PIK3CADGAT2PDE2ARIPK1KCNT1
SCHEMBL453626 0.73 ABL1 (0.44) DGAT2PDE2ARIPK1ROCK2KCNT1
SCHEMBL15450837 0.73 DGAT2 (0.40) DGAT2RIPK1ROCK2BACE1KCNT1
SCHEMBL2260839 0.73 RIPK1 (0.43) DGAT2PDE2ARIPK1ROCK2KCNT1
SCHEMBL452218 0.70 RAB9A (0.39) DGAT2PDE2ARIPK1ROCK2KCNT1

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-9238647-B2 P2X3 receptor antagonists for treatment of pain MERCK SHARP & DOHME CORP. (US) 2016-01-19 US disclosed
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
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
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 GRIN1 272/4885GRIN2B 297/4885PIK3CA 1435/4885

“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.