SCHEMBL3027082

SCHEMBL3027082

C[C](C)Cc1ccc(C#N)cc1C#N

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FFAR1 O14842 2/20 0.37
FFAR4 Q5NUL3 1/20 0.37
CYP2A6 P11509 2/20 0.35
NOS3 P29474 2/20 0.35
NOS1 P29475 2/20 0.35
ALDH1A1 P00352 2/20 0.34
CA12 O43570 1/20 0.34
CA2 P00918 1/20 0.34
CA3 P07451 1/20 0.34
CA6 P23280 1/20 0.34
CA9 Q16790 1/20 0.34
CA14 Q9ULX7 1/20 0.34
IMPDH2 P12268 1/20 0.34
IMPDH1 P20839 1/20 0.34
SNCA P37840 1/20 0.34
SETDB1 Q15047 1/20 0.34
MAPT P10636 1/20 0.33
LOXL2 Q9Y4K0 1/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 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
SCHEMBL13756111 0.86 FFAR1 (0.36) FFAR1FFAR4CYP2A6NOS3NOS1
SCHEMBL23081552 0.81 FFAR1 (0.40) FFAR1FFAR4ALDH1A1CA12CA2
SCHEMBL29273438 0.80 IMPDH2 (0.38) FFAR1FFAR4CYP2A6ALDH1A1CA12
SCHEMBL11213637 0.80 FFAR1 (0.45) FFAR1FFAR4
SCHEMBL9641171 0.79 MEN1 (0.44) FFAR1FFAR4CYP2A6ALDH1A1IMPDH2
SCHEMBL30468698 0.79 MEN1 (0.44) FFAR1FFAR4CYP2A6ALDH1A1IMPDH2
SCHEMBL10824278 0.79 CYP2A6 (0.48) FFAR1FFAR4CYP2A6ALDH1A1IMPDH2
SCHEMBL2095844 0.79 CA2 (0.38) FFAR1FFAR4CYP2A6CA12CA2
SCHEMBL24108415 0.75 IMPDH2 (0.37) FFAR1FFAR4CYP2A6ALDH1A1CA12
SCHEMBL3374034 0.75 GSK3B (0.37) FFAR1FFAR4CYP2A6ALDH1A1CA12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-101522657-B STAT3/5 activation inhibitor OTSUKA PHARMACEUTICAL CO.,LTD. (JP) 2014-10-15 CN disclosed
EP-1957073-B1 MEDICINAL DRUG OTSUKA PHARMA CO LTD (JP) 2014-04-23 EP disclosed
US-8551999-B2 Heterocyclic compound and pharmaceutical composition thereof OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2013-10-08 US disclosed
EP-2612858-A1 STAT3/5 activation inhibitor OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2013-07-10 EP disclosed
CN-1993339-B Aromatic compound OTSUKA PHARMA CO LTD 2013-05-22 CN disclosed
US-20120322807-A1 STAT3/5 ACTIVATION INHIBITOR OTSUKA PHARMACEUTICAL CO., LTD. 2012-12-20 US disclosed
US-20120238750-A1 AROMATIC COMPOUND OTSUKA PHARMACEUTICAL CO., LTD. 2012-09-20 US disclosed
US-8263599-B2 STAT3/5 activation inhibitor OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2012-09-11 US disclosed
US-8236826-B2 Diarylether derivatives as antitumor agents OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2012-08-07 US disclosed
EP-2207773-B1 HETEROCYCLIC COMPOUND AND PHARMACEUTICAL COMPOSITION THEREOF OTSUKA PHARMA CO LTD (JP) 2012-07-11 EP disclosed
US-8188277-B2 Aromatic compounds for suppressing the generation of collagen OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2012-05-29 US disclosed
US-20100261720-A1 HETEROCYCLIC COMPOUND AND PHARMACEUTICAL COMPOSITION THEREOF OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2010-10-14 US disclosed
US-20100210661-A1 STAT3/5 ACTIVATION INHIBITOR OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2010-08-19 US disclosed
US-20100004438-A1 DIARYLETHER DERIVATIVES AS ANTITUMOR AGENTS OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2010-01-07 US disclosed
CN-101522657-A STAT3/5 activation inhibitor OTSUKA PHARMA CO LTD (JP) 2009-09-02 CN disclosed
US-20070270422-A1 Aromatic Compounds OTSUKA PHARMACEUTICAL CO., LTD. (JP) 2007-11-22 US disclosed
CN-1993339-A Aromatic compound OTSUKA PHARMA CO LTD (JP) 2007-07-04 CN 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 (6 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-20100261720-A1 HETEROCYCLIC COMPOUND AND PHARMACEUTICAL COMPOSITION THEREOF COL1A1, COL2A1, COL14A1 FFAR1 1810/4885FFAR4 3170/4885CYP2A6 587/4885
US-20120238750-A1 AROMATIC COMPOUND CBR1, CBR3, CYP1A1 FFAR1 1263/4885FFAR4 2593/4885CYP2A6 614/4885
US-20120322807-A1 STAT3/5 ACTIVATION INHIBITOR STAT3, JAK2, STAT1 FFAR1 2720/4885FFAR4 3122/4885CYP2A6 3015/4885
US-20100210661-A1 STAT3/5 ACTIVATION INHIBITOR STAT3, JAK2, STAT1 FFAR1 2487/4885FFAR4 2766/4885CYP2A6 2874/4885
US-20100004438-A1 DIARYLETHER DERIVATIVES AS ANTITUMOR AGENTS ROS1, CBR1, CBR3 FFAR1 865/4885FFAR4 2072/4885CYP2A6 1340/4885
US-20070270422-A1 Aromatic Compounds COL1A1, COL2A1, COL14A1 FFAR1 1139/4885FFAR4 1833/4885CYP2A6 267/4885

“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.