SCHEMBL3594796

SCHEMBL3594796

O=[N+]([O-])c1cc(-c2cncn2-c2ccc(C(F)(F)F)cn2)cc(O)c1O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 2/20 0.44
SERPINE1 P05121 1/20 0.39
KDM4E B2RXH2 3/20 0.38
ALDH1A1 P00352 3/20 0.38
MEN1 O00255 3/20 0.37
KMT2A Q03164 3/20 0.37
POLB P06746 2/20 0.36
HSP90AA1 P07900 2/20 0.36
HSP90AB1 P08238 1/20 0.36
GPR35 Q9HC97 2/20 0.35
CHRNA7 P36544 1/20 0.35
CRHBP P24387 1/20 0.34
CRHR2 Q13324 1/20 0.34
ERN1 O75460 1/20 0.34
ALKBH5 Q6P6C2 1/20 0.34
MAPT P10636 4/20 0.33
TDP1 Q9NUW8 2/20 0.33
CA12 O43570 1/20 0.33
CA1 P00915 1/20 0.33
CA2 P00918 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
SCHEMBL3592131 0.81 TTR (0.41) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL3582810 0.81 ALDH1A1 (0.44) SERPINE1KDM4EALDH1A1MEN1KMT2A
SCHEMBL1447491 0.81 TTR (0.42) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL3580174 0.80 TTR (0.38) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL1447761 0.78 TTR (0.38) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL3584632 0.78 MAPT (0.39) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL1448004 0.78 TTR (0.37) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL3584851 0.77 CRHBP (0.39) TTRKDM4EALDH1A1MEN1KMT2A
SCHEMBL3588388 0.77 TTR (0.46) TTRSERPINE1KDM4EALDH1A1MEN1
SCHEMBL3589530 0.76 ALDH1A1 (0.36) TTRKDM4EALDH1A1MEN1KMT2A

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 10 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
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US 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 TTR 2094/4885SERPINE1 3488/4885KDM4E 3648/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885SERPINE1 3488/4885KDM4E 3648/4885

“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.