SCHEMBL463513

SCHEMBL463513

COC(=O)Nc1ccc(C(F)(F)F)cc1C#N

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 1/20 0.49
KMT2A Q03164 3/20 0.47
MEN1 O00255 2/20 0.47
MAPT P10636 2/20 0.47
HTT P42858 2/20 0.47
TSHR P16473 1/20 0.47
PTPN1 P18031 1/20 0.45
PTPN6 P29350 1/20 0.45
PTPN11 Q06124 1/20 0.45
TAS2R14 Q9NYV8 1/20 0.45
KIF11 P52732 1/20 0.44
HPGD P15428 1/20 0.44
ABCC9 O60706 1/20 0.42
ABCC8 Q09428 1/20 0.42
KCNJ11 Q14654 1/20 0.42
KCNJ8 Q15842 1/20 0.42
CFTR P13569 1/20 0.41
PDK1 Q15118 1/20 0.41
PDK2 Q15119 1/20 0.41
PDK3 Q15120 1/20 0.41

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
SCHEMBL463642 0.89 TAS2R14 (0.54) PTGS2KMT2AMEN1MAPTHTT
SCHEMBL29646429 0.87 NLRP3 (0.52) PTGS2PTPN1PTPN6PTPN11TAS2R14
SCHEMBL439922 0.87 NLRP3 (0.52) PTGS2PTPN1PTPN6PTPN11TAS2R14
SCHEMBL9225077 0.85 CYP1A2 (0.51) PTGS2KMT2AMEN1TSHRPTPN1
SCHEMBL22987765 0.81 HPGD (0.47) HTTHPGDABCC9ABCC8KCNJ11
SCHEMBL404693 0.80 HPGD (0.64) KMT2AMEN1MAPTHTTHPGD
SCHEMBL2096162 0.79 MAPT (0.51) KMT2AMEN1MAPTHTTTSHR
SCHEMBL8346848 0.78 MAPT (0.56) KMT2AMEN1MAPTHTTTSHR
SCHEMBL404664 0.78 HPGD (0.47) KMT2AMEN1MAPTHPGDKDM4E
SCHEMBL404789 0.78 HPGD (0.47) KMT2AMEN1MAPTHTTHPGD

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 4 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 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 (3 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-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 PTGS2 501/4885KMT2A 751/4885MEN1 667/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 PTGS2 501/4885KMT2A 751/4885MEN1 667/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 PTGS2 501/4885KMT2A 751/4885MEN1 667/4885

“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.