SCHEMBL463642

SCHEMBL463642

COC(=O)Nc1cc(C(F)(F)F)ccc1C#N

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TAS2R14 Q9NYV8 1/20 0.54
KMT2A Q03164 3/20 0.50
MAPT P10636 3/20 0.50
HTT P42858 3/20 0.50
MEN1 O00255 2/20 0.50
TSHR P16473 1/20 0.50
PTPN1 P18031 1/20 0.45
PTPN6 P29350 1/20 0.45
PTPN11 Q06124 1/20 0.45
CYP1A2 P05177 3/20 0.43
CYP2C19 P33261 3/20 0.43
CYP2C9 P11712 2/20 0.43
CYP3A4 P08684 2/20 0.43
CYP2D6 P10635 1/20 0.43
KDM4E B2RXH2 2/20 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
PDK4 Q16654 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
SCHEMBL463513 0.89 PTGS2 (0.49) TAS2R14KMT2AMAPTHTTMEN1
SCHEMBL7507035 0.87 NLRP3 (0.52) TAS2R14PTPN1PTPN6PTPN11CYP1A2
SCHEMBL8056230 0.85 TAS2R14 (0.56) TAS2R14KMT2AMEN1TSHRPTPN1
SCHEMBL404741 0.81 POLB (0.44) KMT2AMAPTHTTMEN1KDM4E
SCHEMBL404755 0.80 HPGD (0.64) KMT2AMAPTHTTMEN1CYP1A2
SCHEMBL24459355 0.79 MAPT (0.54) TAS2R14KMT2AMAPTHTTMEN1
SCHEMBL31423189 0.78 NLRP3 (0.49) TAS2R14KMT2AMAPTMEN1TSHR
SCHEMBL4298397 0.78 ALDH1A1 (0.50) KMT2AMAPTHTTMEN1TSHR
SCHEMBL405736 0.78 ALDH1A1 (0.55) KMT2AMAPTHTTMEN1KDM4E
SCHEMBL31167557 0.78 HPGD (0.44) KMT2AMEN1TSHRCYP1A2CYP2C9

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 TAS2R14 921/4885KMT2A 751/4885MAPT 2336/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 TAS2R14 921/4885KMT2A 751/4885MAPT 2336/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 TAS2R14 921/4885KMT2A 751/4885MAPT 2336/4885

“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.