SCHEMBL6805932

SCHEMBL6805932

Nc1cc(NC2=NCC(O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)O)c2cc(Cl)cc(Br)c2O)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 20/20 1.00
ITGAV P06756 20/20 1.00
ITGB6 P18564 16/20 1.00
ITGB1 P05556 5/20 0.87
ITGA5 P08648 5/20 0.87
ITGB8 P26012 5/20 0.87
ITGB5 P18084 4/20 0.87
ITGA8 P53708 4/20 0.87
ITGA2B P08514 2/20 0.87

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
SCHEMBL6227318 0.94 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL8326065 0.94 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL8333985 0.93 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6683607 0.93 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL19090834 0.93 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6224906 0.93 ITGB3 (0.87) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6679570 0.93 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL6049848 0.93 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL8324191 0.92 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5
SCHEMBL8334392 0.90 ITGB3 (1.00) ITGB3ITGAVITGB6ITGB1ITGA5

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-6689787-B1 POTENTIATING TUMOR RESPONSE G. D. SEARLE & CO. 2004-02-10 US claimed
EP-1140193-A2 USE OF AN INTEGRIN ANTAGONIST AND ONE OR MORE ANTINEOPLASTIC AGENTS AS A COMBINATION THERAPY IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2001-10-10 EP claimed
EP-1140183-A1 USE OF A MATRIX METALLOPROTEINASE INHIBITOR AND AN INTEGRIN ANTAGONIST IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2001-10-10 EP claimed
EP-1140179-A2 USE OF A CYCLOOXYGENASE 2 INHIBITOR AND AN INTEGRIN ANTAGONIST AS A COMBINATION THERAPY IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2001-10-10 EP claimed
WO-2000038719-A1 USE OF A MATRIX METALLOPROTEINASE INHIBITOR AND AN INTEGRIN ANTAGONIST IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2000-07-06 WO claimed
WO-2000038665-A2 USE OF AN INTEGRIN ANTAGONIST AND ONE OR MORE ANTINEOPLASTIC AGENTS AS A COMBINATION THERAPY IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2000-07-06 WO claimed
WO-2000038786-A2 USE OF CYCLOOXYGENASE 2 INHIBITOR AND AN INTEGRIN ANTAGONIST AS A COMBINATION THERAPY IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2000-07-06 WO claimed
US-6833373-B1 N-(3-hydroxy-5-((1,4,5,6-tetrahydro-5-hydroxy-2-pyrimidinyl) -amino)-benzoyl)glycyl-3-(3-bromo-5-chloro-2-hydroxyphenyl)-b-alanine and tamoxifen; breast cancer G.D. SEARLE & CO. 2004-12-21 US disclosed
US-20040234624-A1 Method of using an integrin antagonist and one or more antineoplastic agents as a combination therapy in the treatment of neoplasia MCKEARN JOHN P (US) 2004-11-25 US disclosed
WO-2004060376-A1 THE R-ISOMER OF BETA AMINO ACID COMPOUNDS AS INTEGRIN RECEPTOR ANTAGONISTS DERIVATIVES PHARMACIA CORPRATION (US) 2004-07-22 WO disclosed
US-6689787-B1 POTENTIATING TUMOR RESPONSE G. D. SEARLE & CO. 2004-02-10 US disclosed
EP-1140177-A2 USE OF AN INTEGRIN ANTAGONIST AND RADIATION IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2001-10-10 EP disclosed
EP-1140183-A1 USE OF A MATRIX METALLOPROTEINASE INHIBITOR AND AN INTEGRIN ANTAGONIST IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2001-10-10 EP disclosed
WO-2000038719-A1 USE OF A MATRIX METALLOPROTEINASE INHIBITOR AND AN INTEGRIN ANTAGONIST IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2000-07-06 WO disclosed
WO-2000038715-A2 USE OF AN INTEGRIN ANTAGONIST AND RADIATION IN THE TREATMENT OF NEOPLASIA G.D. SEARLE & CO. (US) 2000-07-06 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 (1 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-20040234624-A1 Method of using an integrin antagonist and one or more antineoplastic agents as a combination therapy in the treatment of neoplasia ITGA2, ITGB5, ITGB2 ITGB3 9/4885ITGAV 11/4885ITGB6 15/4885

“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.