SCHEMBL2218547

SCHEMBL2218547

COC(=O)C(=O)N(c1ccccc1[N+](=O)[O-])C1CC1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPSR1 Q6W5P4 2/20 0.47
MAPT P10636 2/20 0.47
ALDH1A1 P00352 8/20 0.42
L3MBTL1 Q9Y468 1/20 0.39
SMN1; SMN2 Q16637 4/20 0.39
TDP1 Q9NUW8 2/20 0.39
KMT2A Q03164 2/20 0.39
LMNA P02545 2/20 0.39
KDM4E B2RXH2 1/20 0.39
ABCC4 O15439 1/20 0.39
PLIN1 O60240 1/20 0.39
CACNA1F O60840 1/20 0.39
GMNN O75496 1/20 0.39
KCNK2 O95069 1/20 0.39
ABCB11 O95342 1/20 0.39
GSR P00390 1/20 0.39
TP53 P04637 1/20 0.39
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
ADORA3 P0DMS8 1/20 0.39

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
SCHEMBL15054136 0.83 ALDH1A1 (0.41) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL15054133 0.83 ALDH1A1 (0.41) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL2216477 0.76 MAPT (0.34) NPSR1MAPTALDH1A1TDP1KMT2A
SCHEMBL18076658 0.73 KMT2A (0.44) ALDH1A1L3MBTL1SMN1; SMN2KMT2AKDM4E
SCHEMBL27653001 0.73 CTSD (0.43) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL8859336 0.73 KMT2A (0.46) MAPTALDH1A1SMN1; SMN2KMT2ALMNA
SCHEMBL19439493 0.72 ALDH1A1 (0.44) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL11036917 0.71 ALDH1A1 (0.50) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL4438391 0.71 KMT2A (0.36) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2
SCHEMBL3378050 0.70 ALDH1A1 (0.53) NPSR1MAPTALDH1A1L3MBTL1SMN1; SMN2

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
EP-2526096-B1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN LA ROCHE (CH) 2015-04-22 EP disclosed
US-8729091-B2 4-phenoxy-nicotinamide or 4-phenoxy-pyrimidine-5-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2014-05-20 US disclosed
US-20130150372-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN-LA ROCHE INC. (US) 2013-06-13 US disclosed
US-8420647-B2 4-phenoxy-nicotinamide or 4-phenoxy-pyrimidine-5-carboxamide compounds HOFFMANN-LA ROCHE INC. (US) 2013-04-16 US disclosed
US-8309734-B2 Substituted pyridines as GPBAR1 agonists HOFFMANN-LA ROCHE INC. (US) 2012-11-13 US disclosed
WO-2011089099-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS F. HOFFMANN-LA ROCHE AG (CH) 2011-07-28 WO disclosed
US-20110178089-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS HOFFMANN-LA ROCHE, INC. 2011-07-21 US disclosed
US-20100105906-A1 NOVEL PHENYL AMIDE OR PYRIDYL AMIDE DERIVATIVES F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2010-04-29 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 (3 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-20130150372-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS P2RY1, GPBAR1, ADORA1 NPSR1 469/4885MAPT 3655/4885ALDH1A1 257/4885
US-20100105906-A1 NOVEL PHENYL AMIDE OR PYRIDYL AMIDE DERIVATIVES GPBAR1, GPR119, GLP1R NPSR1 403/4885MAPT 3647/4885ALDH1A1 341/4885
US-20110178089-A1 4-PHENOXY-NICOTINAMIDE OR 4-PHENOXY-PYRIMIDINE-5-CARBOXAMIDE COMPOUNDS P2RY1, GPBAR1, ADORA1 NPSR1 469/4885MAPT 3655/4885ALDH1A1 257/4885

“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.