SCHEMBL861734

SCHEMBL861734

Cc1cc(OCCc2ccc3c(n2)N(C(=O)OC(C)(C)C)CCC3)ccc1[N+](=O)[O-]

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 4/20 0.47
MEN1 O00255 3/20 0.47
KMT2A Q03164 3/20 0.47
HTT P42858 1/20 0.47
SMN1; SMN2 Q16637 5/20 0.44
NPC1 O15118 3/20 0.44
RAB9A P51151 3/20 0.44
ALDH1A1 P00352 5/20 0.43
MAPK1 P28482 2/20 0.41
LMNA P02545 2/20 0.41
MAPT P10636 3/20 0.39
GAA P10253 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL860743 0.88 KDM4E (0.37) KDM4EMEN1KMT2AHTTSMN1; SMN2
SCHEMBL860744 0.88 KDM4E (0.37) KDM4EMEN1KMT2AHTTSMN1; SMN2
SCHEMBL17970738 0.88 KDM4E (0.37) KDM4EMEN1KMT2AHTTSMN1; SMN2
SCHEMBL860740 0.81 LTA4H (0.42)
SCHEMBL6298370 0.80 GPR119 (0.35)
SCHEMBL20153799 0.80 ITGB3 (0.39)
SCHEMBL861986 0.77 MPO (0.40) NPC1RAB9A
SCHEMBL860761 0.76 ITGB3 (0.52)
SCHEMBL22223393 0.76 BCL9 (0.40) KMT2ASMN1; SMN2NPC1RAB9AALDH1A1
SCHEMBL28933691 0.76 MPO (0.36) MEN1KMT2AHTTALDH1A1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230136073-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF FUJIFILM CORPORATION (JP) 2023-05-04 US disclosed
EP-3050878-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF Fujifilm Corporation (JP) 2016-08-03 EP disclosed
US-20160199520-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF FUJIFILM CORPORATION (JP) 2016-07-14 US disclosed
US-20160199520-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF FUJIFILM CORPORATION (JP) 2016-07-14 US disclosed
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 (6 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-20230136073-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF SLC39A3, SLC39A14, SLC39A11 KDM4E 3182/4885MEN1 46/4885KMT2A 1702/4885
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 1575/4885MEN1 2273/4885KMT2A 4240/4885
US-20050209225-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGA5, ITGB5 KDM4E 1764/4885MEN1 1493/4885KMT2A 3368/4885
US-20020169200-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGAL, ITGA5 KDM4E 1966/4885MEN1 2009/4885KMT2A 3180/4885
US-20160199520-A1 NOVEL NITROGEN-CONTAINING COMPOUND OR SALT THEREOF, OR METAL COMPLEX THEREOF SLC39A3, SLC39A14, SLC39A11 KDM4E 3149/4885MEN1 45/4885KMT2A 1691/4885
US-20050250771-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGA5, ITGB5 KDM4E 1782/4885MEN1 1513/4885KMT2A 3286/4885

“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.