SCHEMBL853853

SCHEMBL853853

COC(=O)Cc1c[nH]c2ccc(OCCCNc3ccccn3)cc12

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MTNR1A P48039 7/20 0.51
MTNR1B P49286 6/20 0.51
LTA4H P09960 2/20 0.48
PLA2G2A P14555 2/20 0.48
KDM4E B2RXH2 1/20 0.48
NR1H2 P55055 1/20 0.48
NR1H3 Q13133 1/20 0.48
HTR1A P08908 2/20 0.47
HTR1D P28221 2/20 0.47
HTR1B P28222 2/20 0.47
ITGB3 P05106 3/20 0.46
ITGAV P06756 3/20 0.46
ITGB5 P18084 2/20 0.46
ITGB1 P05556 1/20 0.46
ITGB6 P18564 1/20 0.46
PPARG P37231 1/20 0.46
PPARD Q03181 1/20 0.46
PPARA Q07869 1/20 0.46
MEN1 O00255 1/20 0.45
USP2 O75604 1/20 0.45

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
SCHEMBL853666 0.90 KDM4E (0.56) MTNR1AMTNR1BLTA4HPLA2G2AKDM4E
Ammonia Solution, Strong SCHEMBL853394 0.89 KDM4E (0.55) MTNR1AMTNR1BLTA4HPLA2G2AKDM4E
SCHEMBL853766 0.85 ITGB3 (0.50) MTNR1AMTNR1BLTA4HPLA2G2AHTR1A
SCHEMBL852669 0.85 MTNR1A (0.56) MTNR1AMTNR1BLTA4HPLA2G2AHTR1A
SCHEMBL853409 0.84 MTNR1A (0.52) MTNR1AMTNR1BLTA4HPLA2G2AHTR1A
SCHEMBL852359 0.84 ITGB3 (0.56) MTNR1AMTNR1BLTA4HPLA2G2AKDM4E
Ammonia Solution, Strong SCHEMBL852967 0.84 MTNR1A (0.55) MTNR1AMTNR1BLTA4HPLA2G2AHTR1A
SCHEMBL853851 0.82 ITGB3 (0.51) MTNR1AMTNR1BLTA4HPLA2G2AHTR1A
SCHEMBL852238 0.81 ITGB3 (0.58) MTNR1AMTNR1BLTA4HPLA2G2AHTR1B
SCHEMBL15747724 0.81 HTR1B (0.59) MTNR1AMTNR1BKDM4EHTR1AHTR1D

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 9 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-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 (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-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 MTNR1A 91/4885MTNR1B 143/4885LTA4H 1053/4885
US-20050209225-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGA5, ITGB5 MTNR1A 61/4885MTNR1B 85/4885LTA4H 1576/4885
US-20020169200-A1 Substituted indoles and their use as integrin antagonists ITGAV, ITGAL, ITGA5 MTNR1A 42/4885MTNR1B 55/4885LTA4H 1468/4885

“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.