SCHEMBL454531

SCHEMBL454531

Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc3nccn23)cc1

nearest known ligand 0.53

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 4/20 0.53
P2RX2 Q9UBL9 3/20 0.53
NR1I2 O75469 2/20 0.53
CYP2C9 P11712 1/20 0.45
UGT1A1 P22309 1/20 0.45
B3GNT2 Q9NY97 1/20 0.38
MAPK1 P28482 2/20 0.38

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
SCHEMBL13188961 0.81 NAMPT (0.44) P2RX3P2RX2
SCHEMBL15436226 0.79 NAMPT (0.40)
SCHEMBL452119 0.77 P2RX3 (0.51) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL454836 0.74 KDM4C (0.48)
SCHEMBL13092673 0.73 NR1I2 (0.57) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL13092853 0.73 NR1I2 (0.67) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL451719 0.73 P2RX3 (0.47) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL16504248 0.71 NR1I2 (0.54) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL453785 0.71 P2RX3 (0.49) P2RX3P2RX2NR1I2CYP2C9UGT1A1
SCHEMBL1069831 0.70 NR1I2 (0.70) P2RX3P2RX2NR1I2CYP2C9UGT1A1

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 P2RX3 1/4885P2RX2 3/4885NR1I2 598/4885

“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.