SCHEMBL741498

SCHEMBL741498

COCCCNc1nc(OC)ccc1[N+](=O)[O-]

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 13/20 0.48
GSR P00390 1/20 0.45
LMNA P02545 2/20 0.44
ALDH1A1 P00352 1/20 0.44
MAPT P10636 3/20 0.43
S1PR4 O95977 1/20 0.42
S1PR1 P21453 1/20 0.42
MAPK1 P28482 1/20 0.42
RAB9A P51151 1/20 0.42
GFER P55789 1/20 0.42
PAX8 Q06710 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42
L3MBTL1 Q9Y468 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
SCHEMBL3403683 0.87 TXNRD1 (0.57) TXNRD1GSRLMNAMAPTS1PR4
SCHEMBL9042043 0.87 TXNRD1 (0.57) TXNRD1GSRLMNAMAPTS1PR4
SCHEMBL10654754 0.85 TXNRD1 (0.55) TXNRD1GSRMAPTS1PR4S1PR1
SCHEMBL2855541 0.85 KCNH2 (0.47) TXNRD1GSRLMNAALDH1A1MAPT
SCHEMBL3404683 0.85 TXNRD1 (0.42) TXNRD1GSRLMNAMAPTS1PR4
SCHEMBL740933 0.84 MAPT (0.56) TXNRD1GSRLMNAALDH1A1MAPT
SCHEMBL9794246 0.84 TXNRD1 (0.53) TXNRD1GSRLMNAALDH1A1MAPT
SCHEMBL9794390 0.84 TXNRD1 (0.50) TXNRD1GSRMAPTS1PR4S1PR1
Hydrochloric Acid SCHEMBL10829567 0.84 CHRM2 (0.46) TXNRD1GSRLMNAALDH1A1MAPT
SCHEMBL28489675 0.82 TXNRD1 (0.57) TXNRD1GSRMAPTS1PR4S1PR1

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed
US-8138168-B1 Renin inhibitors TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-03-20 US disclosed