SCHEMBL453785

SCHEMBL453785

Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cn3cnnc23)cc1

nearest known ligand 0.49

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 3/20 0.49
NR1I2 O75469 2/20 0.49
P2RX2 Q9UBL9 2/20 0.49
B3GNT2 Q9NY97 1/20 0.40
CYP2C9 P11712 1/20 0.40
UGT1A1 P22309 1/20 0.40
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
MAPK1 P28482 3/20 0.37
PSEN1 P49768 1/20 0.36
PSEN2 P49810 1/20 0.36
APH1B Q8WW43 1/20 0.36
NCSTN Q92542 1/20 0.36
APH1A Q96BI3 1/20 0.36
PSENEN Q9NZ42 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
SCHEMBL452119 0.86 P2RX3 (0.51) P2RX3NR1I2P2RX2B3GNT2CYP2C9
SCHEMBL451719 0.81 P2RX3 (0.47) P2RX3NR1I2P2RX2B3GNT2CYP2C9
SCHEMBL10237137 0.80 P2RX3 (0.47) P2RX3NR1I2P2RX2B3GNT2CYP2C9
SCHEMBL455942 0.73 MAP4K4 (0.41) CYP1A2
SCHEMBL454531 0.71 P2RX3 (0.53) P2RX3NR1I2P2RX2B3GNT2CYP2C9
SCHEMBL13092853 0.69 NR1I2 (0.67) P2RX3NR1I2P2RX2CYP2C9UGT1A1
SCHEMBL13092673 0.69 NR1I2 (0.57) P2RX3NR1I2P2RX2CYP2C9UGT1A1
SCHEMBL16504248 0.67 NR1I2 (0.54) P2RX3NR1I2P2RX2CYP2C9UGT1A1
SCHEMBL1927308 0.67 NR1I2 (0.48) P2RX3NR1I2P2RX2CYP2C9UGT1A1
SCHEMBL420311 0.67 NR1I2 (0.48) P2RX3NR1I2P2RX2CYP2C9UGT1A1

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
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
WO-2010111058-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-20120064181-A1 P2X3 Receptor Antagonists for Treatment of Pain P2RX3, P2RX1, P2RX2 P2RX3 1/4885NR1I2 598/4885P2RX2 3/4885

“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.