SCHEMBL3589859

SCHEMBL3589859

Cc1cc(C(F)(F)F)c(-c2cc(-c3cc(O)c(O)c([N+](=O)[O-])c3)no2)c(-c2ccccc2)n1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
COMT P21964 1/20 0.40
NPC1 O15118 4/20 0.37
RAB9A P51151 4/20 0.37
MEN1 O00255 4/20 0.37
KMT2A Q03164 4/20 0.37
TP53 P04637 1/20 0.37
ABCC1 P33527 1/20 0.35
ABCG2 Q9UNQ0 1/20 0.35
DUSP3 P51452 1/20 0.35
CYP1A2 P05177 1/20 0.35
CYP2C9 P11712 1/20 0.35
HPGD P15428 1/20 0.35
NFKB1 P19838 1/20 0.35
CYP2C19 P33261 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
MAPT P10636 2/20 0.35

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
SCHEMBL3584383 0.88 COMT (0.50) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3586890 0.88 COMT (0.42) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3594046 0.86 COMT (0.46) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3584295 0.86 CRHBP (0.42) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL1447147 0.85 COMT (0.42) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3579401 0.85 CRHBP (0.40) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3576813 0.84 EIF4E (0.44) CRHBPCRHR2MEN1KMT2AHPGD
SCHEMBL3589326 0.84 CRHBP (0.41) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL1447164 0.83 CRHBP (0.40) CRHBPCRHR2COMTNPC1RAB9A
SCHEMBL3588597 0.83 CRHBP (0.40) CRHBPCRHR2COMTNPC1RAB9A

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 1136/4885COMT 10/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 CRHBP 2476/4885CRHR2 1136/4885COMT 10/4885

“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.