Sugi Predict

Sugi Predict / Compounds / SCHEMBL3586827

SCHEMBL3586827

SCHEMBL3586827

O=[N+]([O-])c1cc(-c2cc(-c3cnccc3C(F)(F)F)on2)cc(O)c1O

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 4/20 0.39
▸ CYP2C9 P11712 4/20 0.39
▸ CYP2C19 P33261 3/20 0.39
▸ CYP3A4 P08684 2/20 0.39
▸ CYP2D6 P10635 2/20 0.39
▸ TTR P02766 2/20 0.36
▸ COMT P21964 2/20 0.35
▸ ERN1 O75460 1/20 0.35
▸ MAPT P10636 3/20 0.34
▸ MEN1 O00255 2/20 0.34
▸ HPGD P15428 2/20 0.34
▸ KMT2A Q03164 2/20 0.34
▸ CRHBP P24387 1/20 0.34
▸ CRHR2 Q13324 1/20 0.34
▸ NPC1 O15118 1/20 0.34
▸ NFKB1 P19838 1/20 0.34
▸ RAB9A P51151 1/20 0.34
▸ NFKB2 Q00653 1/20 0.34
▸ RELA Q04206 1/20 0.34
▸ SMN1; SMN2 Q16637 1/20 0.34

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
SCHEMBL3593837 0.84 COMT (0.39) CYP1A2CYP2C9TTRCOMTERN1
SCHEMBL3596793 0.84 COMT (0.47) COMTMAPTNPC1RAB9AMAPK1
SCHEMBL1447407 0.83 COMT (0.38) CYP1A2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL1447033 0.82 EIF4E (0.46) TTRMAPTKDM4EMAPK1TDP1
SCHEMBL3592554 0.82 RAB9A (0.47) TTRCOMTMAPTHPGDNPC1
SCHEMBL3580050 0.81 DHODH (0.37) CYP1A2CYP2C9TTRCOMTERN1
SCHEMBL3591192 0.81 TTR (0.39) CYP2C9CYP3A4TTRCOMTERN1
SCHEMBL3583683 0.80 TTR (0.39) CYP1A2CYP2C9CYP3A4TTRCOMT
SCHEMBL3584715 0.80 MEN1 (0.40) CYP1A2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL3581979 0.80 TTR (0.38) CYP1A2CYP2C9CYP2C19TTRCOMT

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 7 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
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
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
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 CYP1A2 110/4885CYP2C9 106/4885CYP2C19 57/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 CYP1A2 110/4885CYP2C9 106/4885CYP2C19 57/4885

“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.