SCHEMBL6165614

SCHEMBL6165614

CCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCCCNc3ccccn3)ccc12

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 17/20 0.49
ITGAV P06756 17/20 0.49
ITGB1 P05556 7/20 0.49
ITGB5 P18084 4/20 0.49
ITGB6 P18564 3/20 0.49
ITGA5 P08648 2/20 0.44
MDM4 O15151 1/20 0.41
MDM2 Q00987 1/20 0.41
ITGA2B P08514 2/20 0.41
MGAM O43451 1/20 0.39
GAA P10253 1/20 0.39
SI P14410 1/20 0.39
MGAM2 Q2M2H8 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
SCHEMBL6162205 0.97 ITGB3 (0.46) ITGB3ITGAVITGB1ITGB5ITGB6
Trifluoroacetic Acid SCHEMBL6694970 0.96 ITGB3 (0.47) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6699410 0.94 ITGB3 (0.44) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6163716 0.92 MGAM (0.40) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL3046153 0.91 ITGB3 (0.57) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6162794 0.91 ITGB3 (0.57) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6693162 0.90 ITGB3 (0.54) ITGB3ITGAVITGB1ITGB5ITGB6
Hydrochloric Acid SCHEMBL6696125 0.90 ITGB3 (0.56) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6697753 0.89 ITGB3 (0.47) ITGB3ITGAVITGB1ITGB5ITGB6
SCHEMBL6698078 0.88 ITGB3 (0.51) ITGB3ITGAVITGB1ITGB5ITGB6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1254133-B9 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2005-09-07 EP disclosed
EP-1254133-B1 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2005-04-20 EP disclosed
US-20040138284-A1 Indol-3-yl derivatives WIESNER MATTHIAS 2004-07-15 US disclosed
US-6743810-B2 INTEGRIN INHIBITORS; TUMORS, OSTEOPOROSIS, OSTEOLYTIC DISEASES, SUPPRESSING ANGIOGENESIS, ANTITHROMBOTIC MERCK PATENT GMBH (DE) 2004-06-01 US disclosed
US-20030045728-A1 Liberating 3-substituted indole compound from one of its functional derivatives by treatment with a solvolyzing or hydrogenating agent, amidation, saponification, alkylation or acylation, or salt formation MERCK PATENT GMBH (DE) 2003-03-06 US disclosed
EP-1254133-A2 INDOL-3-YL DERIVATIVES MERCK PATENT GmbH (DE) 2002-11-06 EP disclosed
WO-2001058893-A2 INDOL-3-YL DERIVATIVES AND THEIR USE AS INTEGRIN INHIBITORS MERCK PATENT GMBH (DE) 2001-08-16 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 (2 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-20030045728-A1 Liberating 3-substituted indole compound from one of its functional derivatives by treatment with a solvolyzing or hydrogenating agent, amidation, saponification, alkylation or acylation, or salt formation IGF1R, IDO1, ITGB3 ITGB3 3/4885ITGAV 67/4885ITGB1 4/4885
US-20040138284-A1 Indol-3-yl derivatives ITGB3, ITGB1, IGF1R ITGB3 1/4885ITGAV 35/4885ITGB1 2/4885

“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.