SCHEMBL3668618

SCHEMBL3668618

CC(=Cc1ccncc1)C(C)=NO

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 8/20 0.61
CYP19A1 P11511 1/20 0.46
CYP11B2 P19099 1/20 0.46
HTT P42858 1/20 0.41
ABCB11 O95342 1/20 0.39
SIGMAR1 Q99720 1/20 0.39
KDM4E B2RXH2 1/20 0.36
KDM1A O60341 1/20 0.36
JUN P05412 1/20 0.35
NFKB1 P19838 1/20 0.35
AKR1C3 P42330 1/20 0.35
ALOX5 P09917 1/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2C19 P33261 1/20 0.35
CTH P32929 1/20 0.34
MEN1 O00255 1/20 0.33
NPC1 O15118 1/20 0.33
MAPT P10636 1/20 0.33
ALOX15 P16050 1/20 0.33
CASP1 P29466 1/20 0.33

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
SCHEMBL3668616 1.00 TRPA1 (0.61) TRPA1CYP19A1CYP11B2HTTABCB11
SCHEMBL4297609 0.79 TRPA1 (0.43) TRPA1CYP19A1CYP11B2KDM4EJUN
SCHEMBL4297603 0.79 TRPA1 (0.43) TRPA1CYP19A1CYP11B2KDM4EJUN
SCHEMBL28252409 0.79 TRPA1 (0.66) TRPA1HTTABCB11SIGMAR1KDM1A
SCHEMBL3667051 0.78 TRPA1 (0.66) TRPA1CYP19A1CYP11B2HTTABCB11
SCHEMBL4297061 0.78 TRPA1 (0.66) TRPA1CYP19A1CYP11B2HTTABCB11
SCHEMBL3673074 0.78 CYP11B2 (0.53) TRPA1CYP19A1CYP11B2KDM4EJUN
SCHEMBL3667053 0.78 TRPA1 (0.66) TRPA1CYP19A1CYP11B2HTTABCB11
SCHEMBL3667048 0.78 TRPA1 (0.66) TRPA1CYP19A1CYP11B2HTTABCB11
SCHEMBL3673077 0.78 CYP11B2 (0.53) TRPA1CYP19A1CYP11B2KDM4EJUN

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150065538-A1 TRPA1 ANTAGONISTS ABBVIE INC (US) 2015-03-05 US claimed
EP-2240450-A1 TRPA1 ANTAGONISTS Abbott Laboratories (US) 2010-10-20 EP claimed
US-20090264480-A1 TRPA1 ANTAGONISTS ABBOTT LABORATORIES (US) 2009-10-22 US claimed
WO-2009089083-A1 TRPA1 ANTAGONISTS ABBOTT LABORATORIES (US) 2009-07-16 WO claimed
US-9751850-B2 TRPA1 antagonists ABBVIE INC. (US) 2017-09-05 US disclosed
US-20150065538-A1 TRPA1 ANTAGONISTS ABBVIE INC (US) 2015-03-05 US disclosed
US-8877784-B2 TRPA1 antagonists ABBVIE INC. (US) 2014-11-04 US disclosed
EP-2240450-A1 TRPA1 ANTAGONISTS Abbott Laboratories (US) 2010-10-20 EP disclosed
US-20090264480-A1 TRPA1 ANTAGONISTS ABBOTT LABORATORIES (US) 2009-10-22 US disclosed
WO-2009089083-A1 TRPA1 ANTAGONISTS ABBOTT LABORATORIES (US) 2009-07-16 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 (2 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-20150065538-A1 TRPA1 ANTAGONISTS TRPA1, TRPV1, TRPV2 TRPA1 1/4885CYP19A1 1800/4885CYP11B2 1513/4885
US-20090264480-A1 TRPA1 ANTAGONISTS TRPA1, TRPV1, TRPV2 TRPA1 1/4885CYP19A1 1800/4885CYP11B2 1513/4885

“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.