SCHEMBL4865950

SCHEMBL4865950

CC(C)(C#N)c1ccc(C(N)=O)cc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.45
NR1H4 Q96RI1 1/20 0.45
PARP10 Q53GL7 6/20 0.43
PARP2 Q9UGN5 2/20 0.43
PARP15 Q460N3 2/20 0.43
ESRRG P62508 1/20 0.43
PARP4 Q9UKK3 2/20 0.42
PARP1 P09874 2/20 0.42
CA2 P00918 2/20 0.42
CA1 P00915 1/20 0.42
KMT2A Q03164 2/20 0.41
ALDH1A1 P00352 1/20 0.41
PARP14 Q460N5 1/20 0.41
PARP16 Q8N5Y8 1/20 0.41
PARP11 Q9NR21 1/20 0.41
TSHR P16473 2/20 0.40
POLB P06746 1/20 0.40
CYP3A4 P08684 1/20 0.40
MAPT P10636 1/20 0.40
CYP2C19 P33261 1/20 0.40

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
SCHEMBL104864 0.82 SRD5A2 (0.55) EPHX2NR1H4CA2CA1KMT2A
SCHEMBL307335 0.82 EPHX2 (0.44) EPHX2NR1H4KMT2AALDH1A1MAPT
SCHEMBL105946 0.81 RORC (0.39) EPHX2KMT2AALDH1A1POLBMAPT
Hydrochloric Acid SCHEMBL9694591 0.81 SRD5A2 (0.53) EPHX2NR1H4CA2CA1KMT2A
SCHEMBL16380694 0.79 PARP1 (0.49) PARP10PARP2PARP15PARP1PARP14
SCHEMBL29448779 0.79 PARP1 (0.49) PARP10PARP2PARP15PARP1PARP14
SCHEMBL6563317 0.78 KIF11 (0.41) ESRRGKMT2AALDH1A1TSHRCYP3A4
SCHEMBL1756221 0.78 CA1 (0.50) CA2CA1KMT2AALDH1A1TSHR
SCHEMBL27989128 0.77 EPHX2 (0.51) EPHX2NR1H4PARP10PARP2PARP15
SCHEMBL284242 0.77 EPHX2 (0.66) EPHX2NR1H4PARP10PARP2ESRRG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2681215-B1 SERINE/THREONINE KINASE INHIBITORS ARRAY BIOPHARMA INC (US) 2015-04-22 EP claimed
JP-2007523865-A 2007-08-23 JP claimed
US-7129235-B2 Amides useful for treating pain ABBOTT LABORATORIES (US) 2006-10-31 US claimed
EP-1646621-A2 NOVEL AZAHETEROCYCLIC AMIDES USEFUL FOR TREATING PAIN Abbott Laboratories (US) 2006-04-19 EP claimed
US-20050080095-A1 administering a therapeuitcally effective amount of 3'-(trifluoromethyl)-N-{4-[(trifluoromethyl)sulfonyl]phenyl}-3,6-dihydro-2H-1,2'-bipyridine-4-carboxamide; antagonists of vanilloid receptor subtype I ABBVIE INC. 2005-04-14 US claimed
WO-2005007642-A2 NOVEL AZAHETEROCYCLIC AMIDES USEFUL FOR TREATING PAIN ABBOTT LABORATORIES (US) 2005-01-27 WO claimed
WO-2013031694-A1 AMINE COMPOUND AND SALT THEREOF 富山化学工業株式会社 (JP) 2013-03-07 WO disclosed
US-20080153809-A1 NOVEL AMIDES USEFUL FOR TREATING PAIN ABBOTT LABORATORIES (US) 2008-06-26 US disclosed
US-7348343-B2 Amides useful for treating pain ABBOTT LABORATORIES INC. (US) 2008-03-25 US disclosed
US-20070010557-A1 Novel amides useful for treating pain ABBVIE INC. 2007-01-11 US disclosed
US-7129235-B2 Amides useful for treating pain ABBOTT LABORATORIES (US) 2006-10-31 US disclosed
US-20050080095-A1 administering a therapeuitcally effective amount of 3'-(trifluoromethyl)-N-{4-[(trifluoromethyl)sulfonyl]phenyl}-3,6-dihydro-2H-1,2'-bipyridine-4-carboxamide; antagonists of vanilloid receptor subtype I ABBVIE INC. 2005-04-14 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-20050080095-A1 administering a therapeuitcally effective amount of 3'-(trifluoromethyl)-N-{4-[(trifluoromethyl)sulfonyl]phenyl}-3,6-dihydro-2H-1,2'-bipyridine-4-carboxamide; antagonists of vanilloid receptor subtype I TRPV1, OPRL1, TRPV6 EPHX2 2882/4885NR1H4 270/4885PARP10 1696/4885
US-20070010557-A1 Novel amides useful for treating pain OPRL1, PDE6B, PDE6G EPHX2 823/4885NR1H4 602/4885PARP10 1770/4885
US-20080153809-A1 NOVEL AMIDES USEFUL FOR TREATING PAIN OPRL1, OPRK1, OPRD1 EPHX2 558/4885NR1H4 206/4885PARP10 2631/4885

“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.