SCHEMBL3582810

SCHEMBL3582810

COc1cc(-c2cncn2-c2ccc(C(F)(F)F)cn2)cc([N+](=O)[O-])c1OC

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.44
SMN1; SMN2 Q16637 3/20 0.44
LMNA P02545 2/20 0.44
MAPT P10636 1/20 0.44
POLB P06746 1/20 0.39
KDM4E B2RXH2 1/20 0.36
TUBB4A P04350 1/20 0.36
TUBB P07437 1/20 0.36
TUBA3C P0DPH7 1/20 0.36
TUBA1B P68363 1/20 0.36
TUBA4A P68366 1/20 0.36
TUBB4B P68371 1/20 0.36
TUBB3 Q13509 1/20 0.36
TUBB2A Q13885 1/20 0.36
TUBB8 Q3ZCM7 1/20 0.36
TUBA3E Q6PEY2 1/20 0.36
TUBA1A Q71U36 1/20 0.36
TUBA1C Q9BQE3 1/20 0.36
TUBB6 Q9BUF5 1/20 0.36
TUBB2B Q9BVA1 1/20 0.36

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
SCHEMBL1446815 0.82 LMNA (0.41) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL3594796 0.81 TTR (0.44) ALDH1A1SMN1; SMN2MAPTPOLBKDM4E
SCHEMBL16728072 0.70 PDGFRB (0.37) MAPTPOLBTUBB4ATUBBTUBA3C
SCHEMBL3243299 0.66 SMN1; SMN2 (0.49) ALDH1A1SMN1; SMN2LMNAMAPTKDM4E
SCHEMBL3583254 0.65 ALDH1A1 (0.39) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL1447085 0.65 MAPT (0.39) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL13581010 0.65 ABCB1 (0.48) ALDH1A1SMN1; SMN2LMNAMAPTPOLB
SCHEMBL3903976 0.64 KIF11 (0.51) ALDH1A1SMN1; SMN2LMNAMAPTMEN1
SCHEMBL691025 0.64 TDP1 (0.59) ALDH1A1SMN1; SMN2LMNAMAPTHTT
SCHEMBL15703630 0.64 PDGFRB (0.43) ALDH1A1SMN1; SMN2LMNAMAPTTUBB4A

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
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
EP-2027091-B1 NEW PHARMACEUTICAL COMPOUNDS BIAL PORTELA & CA SA (PT) 2016-01-06 EP disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
CN-102816157-A Nitrocatechol derivatives as COMT inhibitors BIAL PORTELA & CA SA 2012-12-12 CN disclosed
CN-101454285-B Oxadiazole derivatives as comt inhibitors PORTELA & CA SA 2012-06-27 CN disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
CN-101454285-A Oxadiazole derivatives as comt inhibitors PORTELA & CA SA (PT) 2009-06-10 CN disclosed
EP-2027091-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - Portela & Ca., S.A. (PT) 2009-02-25 EP disclosed
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 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-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 ALDH1A1 1070/4885SMN1; SMN2 46/4885LMNA 2903/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 ALDH1A1 1070/4885SMN1; SMN2 46/4885LMNA 2903/4885

“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.