SCHEMBL13284366

SCHEMBL13284366

CCOC(=O)C(C#N)n1cccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
GAA P10253 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.38
HTT P42858 2/20 0.36
TDP1 Q9NUW8 1/20 0.35
ALDH1A1 P00352 3/20 0.35
TSHR P16473 2/20 0.35
CA12 O43570 1/20 0.34
CA1 P00915 1/20 0.34
CA2 P00918 1/20 0.34
CA7 P43166 1/20 0.34
CA9 Q16790 1/20 0.34
CA14 Q9ULX7 1/20 0.34
PIN1 Q13526 1/20 0.34
POLB P06746 2/20 0.33
NPC1 O15118 1/20 0.33
LMNA P02545 1/20 0.33
KDM4E B2RXH2 2/20 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
SCHEMBL10028356 0.75 MAPT (0.40) SMN1; SMN2MEN1KMT2AL3MBTL1ALDH1A1
SCHEMBL8906464 0.75 PIN1 (0.39) MEN1KMT2AGAAL3MBTL1HTT
SCHEMBL28265249 0.72 PIN1 (0.37) MEN1KMT2AGAAL3MBTL1HTT
SCHEMBL27508846 0.70 PIN1 (0.40) SMN1; SMN2MEN1KMT2AGAAL3MBTL1
SCHEMBL17111315 0.70 ALDH1A1 (0.38) SMN1; SMN2MEN1KMT2AALDH1A1TSHR
SCHEMBL16726837 0.70 SMN1; SMN2 (0.38) SMN1; SMN2MEN1KMT2AGAAL3MBTL1
SCHEMBL5972394 0.68 MEN1 (0.40) SMN1; SMN2MEN1KMT2AHTTTDP1
SCHEMBL27455916 0.68 PIN1 (0.34) SMN1; SMN2MEN1KMT2AGAAL3MBTL1
SCHEMBL11445122 0.68 ALDH1A1 (0.45) SMN1; SMN2MEN1KMT2AGAAL3MBTL1
SCHEMBL9705616 0.68 MEN1 (0.45) SMN1; SMN2MEN1KMT2AGAAL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9006441-B2 Conjugate addition reactions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2015-04-14 US disclosed
US-9006441-B2 Conjugate addition reactions using bifunctional cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2015-04-14 US disclosed
US-20140249313-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts BRANDEIS UNIVERSITY (US) 2014-09-04 US disclosed
US-20140249313-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts BRANDEIS UNIVERSITY (US) 2014-09-04 US disclosed
US-8722891-B2 Conjugate addition reactions using bifunctional Cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2014-05-13 US disclosed
US-8722891-B2 Conjugate addition reactions using bifunctional Cinchona-alkaloid-based catalysts BRANDEIS UNIVERSITY (US) 2014-05-13 US disclosed
US-20110295011-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts BRANDEIS UNIVERSITY (US) 2011-12-01 US disclosed
US-20110295011-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts BRANDEIS UNIVERSITY (US) 2011-12-01 US disclosed
WO-2010077607-A2 CONJUGATE ADDITION REACTIONS USING BIFUNCTIONAL CINCHONA-ALKALOID-BASED CATALYSTS BRANDEIS UNIVERSITY (US) 2010-07-08 WO disclosed
US-7582764-B2 Asymmetric carbon-carbon-bond-forming reactions catalyzed by bifunctional cinchona alkaloids BRANDEIS UNIVERSITY (US) 2009-09-01 US disclosed
US-20070083049-A1 Asymmetric carbon-carbon-bond-forming reactions catalyzed by bifunctional cinchona alkaloids BRANDEIS UNIVERSITY (US) 2007-04-12 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-20070083049-A1 Asymmetric carbon-carbon-bond-forming reactions catalyzed by bifunctional cinchona alkaloids ATIC, CBR3, IDH1 SMN1; SMN2 4244/4885MEN1 3712/4885KMT2A 2237/4885
US-20110295011-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts CPNE4, CPN1, NQO1 SMN1; SMN2 4014/4885MEN1 792/4885KMT2A 2487/4885
US-20140249313-A1 Conjugate Addition Reactions Using Bifunctional Cinchona-Alkaloid-Based Catalysts CPNE4, CPN1, NQO1 SMN1; SMN2 4014/4885MEN1 792/4885KMT2A 2487/4885

“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.