SCHEMBL462898

SCHEMBL462898

CCOC(=O)Nc1c(F)cc(C(F)(F)F)cc1C#N

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNQ2 O43526 3/20 0.46
KCNQ3 O43525 2/20 0.46
KCNQ4 P56696 1/20 0.46
KCNQ5 Q9NR82 1/20 0.46
GPR35 Q9HC97 1/20 0.41
NLRP3 Q96P20 2/20 0.40
GAA P10253 3/20 0.39
ALDH1A1 P00352 3/20 0.39
L3MBTL1 Q9Y468 3/20 0.39
AR P10275 1/20 0.39
P2RY12 Q9H244 1/20 0.38
KDM4E B2RXH2 1/20 0.38
MAPT P10636 1/20 0.38
MEN1 O00255 1/20 0.38
TP53 P04637 1/20 0.38
TSHR P16473 1/20 0.38
HTT P42858 1/20 0.38
KMT2A Q03164 1/20 0.38
POLB P06746 1/20 0.38
CYP1A2 P05177 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
SCHEMBL404722 0.84 NLRP3 (0.46) KCNQ2KCNQ3KCNQ4KCNQ5NLRP3
Hydrochloric Acid SCHEMBL10882348 0.82 KCNQ3 (0.37) KCNQ2KCNQ3KCNQ4KCNQ5NLRP3
SCHEMBL9021094 0.81 NLRP3 (0.41) NLRP3GAAALDH1A1L3MBTL1KDM4E
SCHEMBL439922 0.79 NLRP3 (0.52) KCNQ2KCNQ3KCNQ4KCNQ5GPR35
SCHEMBL29646429 0.79 NLRP3 (0.52) KCNQ2KCNQ3KCNQ4KCNQ5GPR35
SCHEMBL9021409 0.78 NLRP3 (0.39) KCNQ2KCNQ3KCNQ4KCNQ5NLRP3
SCHEMBL11500164 0.76 NLRP3 (0.44) NLRP3GAAALDH1A1L3MBTL1KDM4E
SCHEMBL7976076 0.76 NLRP3 (0.60) NLRP3GAAALDH1A1L3MBTL1KDM4E
SCHEMBL7507035 0.76 NLRP3 (0.52) KCNQ2KCNQ3KCNQ4KCNQ5GPR35
SCHEMBL4826533 0.76 NLRP3 (0.51) KCNQ2KCNQ3KCNQ4KCNQ5NLRP3

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 KCNQ2 1134/4885KCNQ3 1511/4885KCNQ4 1412/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 KCNQ2 1134/4885KCNQ3 1511/4885KCNQ4 1412/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 KCNQ2 1134/4885KCNQ3 1511/4885KCNQ4 1412/4885

“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.