SCHEMBL3580478

SCHEMBL3580478

Cc1nc(C(F)(F)F)ccc1C(=O)c1cc(O)c(O)c([N+](=O)[O-])c1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TTR P02766 7/20 0.58
LMNA P02545 3/20 0.56
GPR35 Q9HC97 2/20 0.56
MEN1 O00255 2/20 0.56
ALDH1A1 P00352 2/20 0.56
MAPT P10636 2/20 0.56
THRB P10828 2/20 0.56
HPGD P15428 2/20 0.56
KMT2A Q03164 2/20 0.56
KDM4E B2RXH2 1/20 0.56
GMNN O75496 1/20 0.56
TP53 P04637 1/20 0.56
CYP3A4 P08684 1/20 0.56
CYP2C9 P11712 1/20 0.56
TSHR P16473 1/20 0.56
NFKB1 P19838 1/20 0.56
MAPK1 P28482 1/20 0.56
RECQL P46063 1/20 0.56
RAB9A P51151 1/20 0.56
BLM P54132 1/20 0.56

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
SCHEMBL3590310 0.79 TTR (0.57) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL1447228 0.77 TTR (0.56) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL3588102 0.77 TTR (0.69) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL3580412 0.77 TTR (0.55) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL3589380 0.77 TTR (0.55) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL3584612 0.76 TTR (0.57) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL7370239 0.76 TTR (0.72) TTRLMNAGPR35MEN1ALDH1A1
SCHEMBL3581513 0.76 FTO (0.57) LMNAGPR35MEN1ALDH1A1MAPT
SCHEMBL3581518 0.76 FTO (0.57) LMNAGPR35MEN1ALDH1A1MAPT
SCHEMBL27656222 0.75 LMNA (0.56) LMNACYP2C9RAB9AGAA

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
CN-102816157-B As the Nitrocatechol derivatives of COMT inhibitor BIAL - PORTELA & CA., S.A. (PT) 2016-05-18 CN 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 TTR 2094/4885LMNA 2903/4885GPR35 428/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 TTR 2094/4885LMNA 2903/4885GPR35 428/4885

“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.