SCHEMBL3581623

SCHEMBL3581623

O=[N+]([O-])c1cc(-c2cccc(-c3cnccc3C(F)(F)F)c2)cc(O)c1O

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.45
CRHR2 Q13324 1/20 0.45
MAPT P10636 2/20 0.42
TTR P02766 1/20 0.39
ERN1 O75460 6/20 0.38
ABL1 P00519 2/20 0.38
RPS6KA3 P51812 2/20 0.38
DHODH Q02127 1/20 0.38
DUSP3 P51452 1/20 0.36
FTO Q9C0B1 1/20 0.36
KDM4E B2RXH2 1/20 0.36
MEN1 O00255 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
POLB P06746 1/20 0.36
THRB P10828 1/20 0.36
PKM P14618 1/20 0.36
IDO1 P14902 1/20 0.36
RECQL P46063 1/20 0.36
TDO2 P48775 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
SCHEMBL3581979 0.81 TTR (0.38) CRHBPCRHR2MAPTTTRERN1
SCHEMBL3939794 0.80 TTR (0.39) CRHBPCRHR2MAPTTTRERN1
SCHEMBL3591192 0.80 TTR (0.39) CRHBPCRHR2MAPTTTRERN1
SCHEMBL3591823 0.80 CRHBP (0.47) CRHBPCRHR2MAPTTTRERN1
SCHEMBL1446817 0.80 CRHBP (0.44) CRHBPCRHR2MAPTTTRERN1
SCHEMBL1447332 0.79 HSD11B1 (0.41) MAPTTTRKDM4EMEN1ALDH1A1
SCHEMBL3583683 0.79 TTR (0.39) CRHBPCRHR2MAPTTTRERN1
SCHEMBL3586827 0.79 CYP1A2 (0.39) CRHBPCRHR2MAPTTTRERN1
SCHEMBL1447033 0.79 EIF4E (0.46) MAPTTTRKDM4ETHRBTDP1
SCHEMBL3596793 0.79 COMT (0.47) MAPTPOLB

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 CRHBP 2476/4885CRHR2 1136/4885MAPT 310/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 CRHBP 2476/4885CRHR2 1136/4885MAPT 310/4885

“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.