SCHEMBL3579401

SCHEMBL3579401

Cc1cc(C(F)(F)F)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)co2)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
ABCG2 Q9UNQ0 2/20 0.38
ABCC1 P33527 1/20 0.38
NTRK1 P04629 1/20 0.37
COMT P21964 1/20 0.36
MEN1 O00255 4/20 0.35
KMT2A Q03164 4/20 0.35
RAB9A P51151 3/20 0.35
NPC1 O15118 2/20 0.35
PAX8 Q06710 1/20 0.35
MAOA P21397 2/20 0.34
TTR P02766 2/20 0.34
DUSP3 P51452 1/20 0.34
EIF4E P06730 1/20 0.34
MAOB P27338 1/20 0.34
KDM4E B2RXH2 3/20 0.33
MAPT P10636 3/20 0.33
GABRA5 P31644 1/20 0.33
ALDH1A1 P00352 2/20 0.32

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
SCHEMBL3586674 0.89 COMT (0.38) CRHBPCRHR2COMTMEN1KMT2A
SCHEMBL3584295 0.88 CRHBP (0.42) CRHBPCRHR2ABCG2ABCC1NTRK1
SCHEMBL1447015 0.87 COMT (0.39) CRHBPCRHR2ABCG2ABCC1COMT
SCHEMBL3589326 0.86 CRHBP (0.41) CRHBPCRHR2ABCG2ABCC1COMT
SCHEMBL3584383 0.85 COMT (0.50) CRHBPCRHR2ABCG2ABCC1COMT
SCHEMBL3594046 0.85 COMT (0.46) CRHBPCRHR2COMTRAB9ANPC1
SCHEMBL3589859 0.85 CRHBP (0.40) CRHBPCRHR2ABCG2ABCC1NTRK1
SCHEMBL3588597 0.84 CRHBP (0.40) CRHBPCRHR2ABCG2ABCC1COMT
SCHEMBL1447164 0.84 CRHBP (0.40) CRHBPCRHR2ABCG2ABCC1NTRK1
SCHEMBL3576813 0.83 EIF4E (0.44) CRHBPCRHR2MEN1KMT2AEIF4E

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 8 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
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 CRHBP 2476/4885CRHR2 1136/4885ABCG2 112/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 CRHBP 2476/4885CRHR2 1136/4885ABCG2 112/4885

“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.