SCHEMBL3589543

SCHEMBL3589543

N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1c(Cl)cncc1Cl

nearest known ligand 0.71

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
FTO Q9C0B1 9/20 0.71
COMT P21964 4/20 0.64
MEN1 O00255 2/20 0.60
KMT2A Q03164 2/20 0.60
ALDH1A1 P00352 1/20 0.60
MAPT P10636 1/20 0.60
HPGD P15428 1/20 0.60
RECQL P46063 1/20 0.60
EGFR P00533 1/20 0.48
ABCC3 O15438 1/20 0.48
ABCC4 O15439 1/20 0.48
ABCB11 O95342 1/20 0.48
LMNA P02545 1/20 0.48
CYP2C9 P11712 1/20 0.48
GPR35 Q9HC97 1/20 0.48

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
SCHEMBL3589548 1.00 FTO (0.71) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL1447261 0.85 FTO (0.60) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL1447258 0.85 FTO (0.60) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL20100844 0.83 FTO (1.00) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL3577369 0.80 FTO (0.60) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL3577372 0.80 FTO (0.60) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL3585122 0.79 FTO (0.59) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL3585127 0.79 FTO (0.59) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL4948719 0.79 FTO (0.61) FTOCOMTMEN1KMT2AALDH1A1
SCHEMBL20100845 0.79 FTO (0.71) FTOCOMTMEN1KMT2AALDH1A1

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 9 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
EP-1907382-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS Portela & C.A. S.A (PT) 2008-04-09 EP disclosed
WO-2007117165-A1 NEW PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2007-10-18 WO disclosed
WO-2007013830-A1 NITROCATECHOL DERIVATIVES AS COMT INHIBITORS PORTELA & CA. S.A. (PT) 2007-02-01 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 FTO 4045/4885COMT 10/4885MEN1 3595/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 FTO 4045/4885COMT 10/4885MEN1 3595/4885

“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.