SCHEMBL4301035

SCHEMBL4301035

[C-]#[N+]c1ccc(CN)cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.50
LOXL2 Q9Y4K0 7/20 0.48
ABAT P80404 1/20 0.46
TAAR1 Q96RJ0 1/20 0.42
HDAC3 O15379 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40
NCOR2 Q9Y618 1/20 0.40
CA1 P00915 2/20 0.39
CA2 P00918 2/20 0.39
F10 P00742 1/20 0.39
F11 P03951 1/20 0.39
CA12 O43570 1/20 0.39
CA4 P22748 1/20 0.39
CA6 P23280 1/20 0.39
CA5A P35218 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 1/20 0.39
CA14 Q9ULX7 1/20 0.39
CA5B Q9Y2D0 1/20 0.39
ST14 Q9Y5Y6 1/20 0.39

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
SCHEMBL11037726 0.78 GFER (0.41) HDAC3HDAC6CA2
SCHEMBL9331806 0.78 ALDH1A1 (0.44) HDAC3HDAC6CA1CA2CA4
SCHEMBL12050998 0.77 PNMT (0.48) HRH3LOXL2TAAR1NOS3NOS1
SCHEMBL15828 0.76 HRH3 (0.79) HRH3LOXL2ABATTAAR1CA1
SCHEMBL822992 0.74 TRPA1 (0.43)
SCHEMBL9888590 0.74 TP53 (0.43) TAAR1HDAC3HDAC6CA2
SCHEMBL12531870 0.74 CA1 (0.38) CA1CA2
SCHEMBL111287 0.74 HRH3 (0.50) HRH3LOXL2ABATTAAR1CA1
Iodide SCHEMBL29191162 0.73 HRH3 (0.73) HRH3LOXL2ABATTAAR1CA1
Iodide SCHEMBL28395414 0.73 HRH3 (0.73) HRH3LOXL2ABATTAAR1CA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170035730-A1 PPARG MODULATORS FOR TREATMENT OF OSTEOPOROSIS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED 2017-02-09 US disclosed
US-9505743-B2 Matrix metalloproteinase inhibitors and methods for the treatment of pain and other diseases AQUILUS PHARMACEUTICALS INC (US) 2016-11-29 US disclosed
US-20150299120-A1 Spirohydantoin compounds and their use as selective androgen receptor modulators AURIGENE DISCOVERY TECHNOLOGIES LIMITED (IN) 2015-10-22 US disclosed
US-20150274702-A1 MATRIX METALLOPROTEINASE INHIBITORS AND METHODS FOR THE TREATMENT OF PAIN AND OTHER DISEASES SUCHOLEIKI IRVING (US) 2015-10-01 US disclosed
US-8957093-B2 N-biphenylmethylindole modulators of PPARG THE SCRIPPS RESEARCH INSTITUTE (US) 2015-02-17 US disclosed
US-20120309757-A1 N-BIPHENYLMETHYLINDOLE MODULATORS OF PPARG SCRIPPS RESEARCH INSTITUTE, THE (US) 2012-12-06 US disclosed
US-8076330-B2 Dipeptidyl peptidase-IV inhibitors AMGEN INC. (US) 2011-12-13 US disclosed
US-20110112051-A1 Dipeptidyl Peptidase-IV Inhibitors ALANTOS PHARMACEUTICALS HOLDING, INC. (US) 2011-05-12 US disclosed
US-7872028-B2 Diaminopropanol renin inhibitors VITAE PHARMACEUTICALS, INC. (US) 2011-01-18 US disclosed
US-20100009961-A1 DIPEPTIDYL PEPTIDASE-IV INHIBITORS ALANTOS PHARMACEUTICALS HOLDING, INC. (US) 2010-01-14 US disclosed
US-20090270363-A1 2-Aryl- and 2-Heteroarylthiazolyl Compounds, Methods for Their Preparation and Use Thereof WYETH (US) 2009-10-29 US disclosed
WO-2009120826-A1 2-ARYL- AND 2-HETEROARYLTHIAZOLYL COMPOUNDS, METHODS FOR THEIR PREPARATION AND USE THEREOF WYETH (US) 2009-10-01 WO disclosed
US-20090186884-A1 such as N-(3-amino-2-hydroxypropyl)-3-(1-(2-(2-ethylphenoxy)phenyl)-1-hydroxy-5-;methoxypentyl)piperidine-1-carboxamide, used for the treatment of cardiovascular disorders VITAE PHARMACEUTICALS, INC. 2009-07-23 US disclosed
US-7553861-B2 Dipeptidyl peptidase-IV inhibitors ALANTOS PHARMACEUTICALS HOLDING, INC. (US) 2009-06-30 US disclosed
US-20070203183-A1 Diaryl piperidines as CB1 modulators SCHERING CORPORATION 2007-08-30 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 (9 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-20070203183-A1 Diaryl piperidines as CB1 modulators CNR1, CNR2, GPR119 HRH3 1815/4885LOXL2 2999/4885ABAT 2280/4885
US-20170035730-A1 PPARG MODULATORS FOR TREATMENT OF OSTEOPOROSIS PPARG, PPARA, PPARD HRH3 3655/4885LOXL2 3412/4885ABAT 1350/4885
US-20100009961-A1 DIPEPTIDYL PEPTIDASE-IV INHIBITORS DPP4, DPP3, DPP7 HRH3 3252/4885LOXL2 3407/4885ABAT 371/4885
US-20090186884-A1 such as N-(3-amino-2-hydroxypropyl)-3-(1-(2-(2-ethylphenoxy)phenyl)-1-hydroxy-5-;methoxypentyl)piperidine-1-carboxamide, used for the treatment of cardiovascular disorders DNPEP, ACE, DPEP1 HRH3 292/4885LOXL2 1013/4885ABAT 513/4885
US-20150299120-A1 Spirohydantoin compounds and their use as selective androgen receptor modulators NR5A1, AR, SRD5A1 HRH3 456/4885LOXL2 4637/4885ABAT 2741/4885
US-20120309757-A1 N-BIPHENYLMETHYLINDOLE MODULATORS OF PPARG CDK5, CDK5R1, PPARG HRH3 3669/4885LOXL2 4336/4885ABAT 1763/4885
US-20150274702-A1 MATRIX METALLOPROTEINASE INHIBITORS AND METHODS FOR THE TREATMENT OF PAIN AND OTHER DISEASES MMP13, MMP3, MMP9 HRH3 436/4885LOXL2 1073/4885ABAT 1162/4885
US-20090270363-A1 2-Aryl- and 2-Heteroarylthiazolyl Compounds, Methods for Their Preparation and Use Thereof SEC63, SEC62, SEC22B HRH3 4795/4885LOXL2 1794/4885ABAT 116/4885
US-20110112051-A1 Dipeptidyl Peptidase-IV Inhibitors DPP4, DPP3, DPP7 HRH3 3252/4885LOXL2 3407/4885ABAT 371/4885

“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.