SCHEMBL455504

SCHEMBL455504

COC(=O)c1cc(-c2ccc(F)cc2)c2nc(CC(C)(C)O)[nH]c2c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK14 Q16539 2/20 0.40
MAPK13 O15264 1/20 0.40
ALOX5 P09917 1/20 0.40
GCGR P47871 1/20 0.40
MAPK12 P53778 1/20 0.40
MAPK11 Q15759 1/20 0.40
GRM2 Q14416 2/20 0.39
MAP2K4 P45985 1/20 0.39
PTGS1 P23219 1/20 0.38
KDM4E B2RXH2 2/20 0.38
ALDH1A1 P00352 1/20 0.38
LMNA P02545 1/20 0.38
HTT P42858 1/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
SLC6A4 P31645 1/20 0.38
SLC6A3 Q01959 1/20 0.38
BRD4 O60885 1/20 0.37
PARP1 P09874 1/20 0.37
SMN1; SMN2 Q16637 3/20 0.37
MAPT P10636 1/20 0.37

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
SCHEMBL31424715 0.81 BRD4 (0.55) MAPK14MAPK13ALOX5GCGRMAPK12
SCHEMBL31424716 0.81 BRD4 (0.55) MAPK14MAPK13ALOX5GCGRMAPK12
SCHEMBL451600 0.78 GCGR (0.43) MAPK14MAPK13ALOX5GCGRMAPK12
SCHEMBL31424740 0.70 BRD4 (0.46) KDM4EALDH1A1LMNABRD4PARP1
SCHEMBL450145 0.70 PTGS1 (0.41) MAPK14MAPK13ALOX5GCGRMAPK12
SCHEMBL31424780 0.69 BRD4 (0.52) MAPK14LMNABRD4PARP1MAPT
SCHEMBL31424669 0.69 BRD4 (0.52) MAPK14LMNABRD4PARP1MAPT
SCHEMBL451909 0.68 PIK3CA (0.41) MAPK14GRM2PTGS1KDM4EALDH1A1
SCHEMBL462011 0.68 FPR2 (0.44) MAPK14GRM2PTGS1KDM4EALDH1A1
SCHEMBL31424761 0.65 BRD4 (0.47) MAPK14KDM4EALDH1A1LMNAHTT

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 MAPK14 3418/4885MAPK13 3018/4885ALOX5 959/4885

“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.