SCHEMBL4305170

SCHEMBL4305170

COC(=O)CNc1nc(OC)ccc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 14/20 0.56
MAPT P10636 4/20 0.51
LMNA P02545 1/20 0.45
GSR P00390 1/20 0.43
S1PR4 O95977 2/20 0.43
S1PR1 P21453 2/20 0.43
MAPK1 P28482 2/20 0.43
NPSR1 Q6W5P4 2/20 0.43
RAB9A P51151 1/20 0.43
GFER P55789 1/20 0.43
PAX8 Q06710 1/20 0.43
JAK2 O60674 1/20 0.42
HSP90AA1 P07900 1/20 0.42
HTT P42858 1/20 0.42

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
SCHEMBL9694197 0.90 LMNA (0.50) TXNRD1MAPTLMNAGSR
SCHEMBL4308799 0.89 MAPT (0.65) TXNRD1MAPTGSRS1PR4S1PR1
SCHEMBL4311846 0.89 TXNRD1 (0.48) TXNRD1MAPTLMNAGSRS1PR4
SCHEMBL16712117 0.85 MAPT (0.52) TXNRD1MAPTLMNAHTT
SCHEMBL10697343 0.84 MAPT (0.73) TXNRD1MAPTLMNAGSRHTT
SCHEMBL28489675 0.83 TXNRD1 (0.57) TXNRD1MAPTGSRS1PR4S1PR1
SCHEMBL9794246 0.82 TXNRD1 (0.53) TXNRD1MAPTLMNAGSRS1PR4
SCHEMBL16563779 0.82 MAPT (0.49) TXNRD1MAPTLMNAMAPK1HTT
SCHEMBL10654754 0.81 TXNRD1 (0.55) TXNRD1MAPTGSRS1PR4S1PR1
SCHEMBL5832677 0.81 TXNRD1 (0.63) TXNRD1MAPTLMNAGSRRAB9A

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-10017508-B2 Nitrogenated heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-07-10 US disclosed
EP-2848618-B1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICALS CO (JP) 2018-03-14 EP disclosed
US-20170129887-A1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICALS CO (JP) 2017-05-11 US disclosed
US-9469637-B2 Nitrogenated heterocyclic compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2016-10-18 US disclosed
US-20150105373-A1 NITROGENATED HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-04-16 US disclosed
EP-2848618-A1 NITROGENATED HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2015-03-18 EP disclosed
US-20090062280-A1 Ophthalmic Compositions for Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2009-03-05 US disclosed
US-20090062280-A1 Ophthalmic Compositions for Treating Ocular Hypertension MERCK SHARP & DOHME CORP. 2009-03-05 US 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 (4 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-20150105373-A1 NITROGENATED HETEROCYCLIC COMPOUND PDE2A, PDE5A, PDE3A TXNRD1 1987/4885MAPT 487/4885LMNA 3391/4885
US-20170129887-A1 NITROGENATED HETEROCYCLIC COMPOUND PDE2A, PDE5A, PDE3A TXNRD1 1987/4885MAPT 487/4885LMNA 3391/4885
US-10017508-B2 Nitrogenated heterocyclic compound PDE2A, PDE5A, PDE3A TXNRD1 1987/4885MAPT 487/4885LMNA 3391/4885
US-20090062280-A1 Ophthalmic Compositions for Treating Ocular Hypertension KCNN3, KCNN1, KCNN2 TXNRD1 735/4885MAPT 498/4885LMNA 773/4885

“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.