SCHEMBL852604

SCHEMBL852604

Cc1cc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)ccc1[N+](=O)[O-]

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.42
MAPT P10636 3/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
HTT P42858 1/20 0.41
ALDH1A1 P00352 6/20 0.40
SMN1; SMN2 Q16637 5/20 0.40
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
LMNA P02545 2/20 0.40
MAPK1 P28482 2/20 0.40
GAA P10253 1/20 0.39
L3MBTL1 Q9Y468 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
SCHEMBL861190 0.78 MAOA (0.42)
SCHEMBL852583 0.73 PAX8 (0.39)
SCHEMBL27796819 0.73 PAX8 (0.35)
SCHEMBL15411176 0.72 MAPT (0.54) KDM4EMAPTMEN1KMT2AHTT
SCHEMBL12705243 0.72 ACHE (0.39)
SCHEMBL12733827 0.72 PAX8 (0.35)
SCHEMBL861734 0.71 KDM4E (0.47) KDM4EMAPTMEN1KMT2AHTT
SCHEMBL6178941 0.71 PPARG (0.45)
SCHEMBL6176430 0.71 CD274 (0.49) ALDH1A1
SCHEMBL10025753 0.71 PAX8 (0.39) MAPTALDH1A1SMN1; SMN2NPC1RAB9A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1425010-B8 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS JANSSEN PHARMACEUTICALS INC (US) 2012-03-28 EP disclosed
EP-1425010-B1 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS ORTHO MCNEIL PHARM INC (US) 2011-10-26 EP disclosed
EP-1425010-A4 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS ORTHO MCNEIL PHARM INC (US) 2009-07-29 EP disclosed
US-20070219233-A1 Antitumor, antiinflammatory, antiarthritic agents, treating metastasis, restenosis, osteoporosis, macular degeneration, and diabetic retinopathy; 7-(2-{1-[1-(3-Benzyloxy-phenyl)-2-ethoxycarbonyl-vinyl]-1H-indol-5-yloxy}-ethyl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester LU TIANBO 2007-09-20 US disclosed
US-7241789-B2 Substituted indoles and their use as integrin antagonists 3-DIMENSIONAL PHARMACEUTICAL, INC. (US) 2007-07-10 US disclosed
US-20050250771-A1 Substituted indoles and their use as integrin antagonists 3-DIMENSIONAL PHARMACEUTICALS, INC. 2005-11-10 US disclosed
US-20050209225-A1 Substituted indoles and their use as integrin antagonists 3-DIMENSIONAL PHARMACEUTICALS, INC. 2005-09-22 US disclosed
US-6855722-B2 Substituted indoles and their use as integrin antagonists DIMENSIONAL PHARMACEUTICALS, INC. (US) 2005-02-15 US disclosed
EP-1425010-A1 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS Ortho-McNeil Pharmaceutical, Inc. (US) 2004-06-09 EP disclosed
US-20020169200-A1 Substituted indoles and their use as integrin antagonists 3-DIMENSIONAL PHARMACEUTICALS, INC. 2002-11-14 US disclosed
WO-2002060438-A1 SUBSTITUTED INDOLES AND THEIR USE AS INTEGRIN ANTAGONISTS 3-DIMENSIONAL PHARMACEUTICALS, INC. (US) 2002-08-08 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 (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-20070219233-A1 Antitumor, antiinflammatory, antiarthritic agents, treating metastasis, restenosis, osteoporosis, macular degeneration, and diabetic retinopathy; 7-(2-{1-[1-(3-Benzyloxy-phenyl)-2-ethoxycarbonyl-vinyl]-1H-indol-5-yloxy}-ethyl)-3,4-dihydro-2H-[1,8]naphthyridine-1-carboxylic acid tert-butyl ester ITGA5, ADGRE5, ITGAV KDM4E 1575/4885MAPT 3128/4885MEN1 2273/4885
US-20050209225-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGA5, ITGB5 KDM4E 1764/4885MAPT 2981/4885MEN1 1493/4885
US-20020169200-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGAL, ITGA5 KDM4E 1966/4885MAPT 3489/4885MEN1 2009/4885
US-20050250771-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGA5, ITGB5 KDM4E 1782/4885MAPT 2916/4885MEN1 1513/4885

“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.