SCHEMBL6701870

SCHEMBL6701870

CC1(c2ccc(C(=N)N)cc2)C(=O)N(CC(=O)NCC(Cc2cccc3ccccc23)C(=O)O)C(=O)N1Cc1ccccc1

nearest known ligand 0.39

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 3/20 0.39
ITGA2B P08514 3/20 0.39
FNTA P49354 2/20 0.38
FNTB P49356 2/20 0.38
F2 P00734 7/20 0.38
F7 P08709 7/20 0.38
F3 P13726 7/20 0.38
F10 P00742 3/20 0.38
KLKB1 P03952 2/20 0.36
LMNA P02545 1/20 0.36
HPGD P15428 1/20 0.36
NPFFR1 Q9GZQ6 1/20 0.36
NPFFR2 Q9Y5X5 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
SCHEMBL6701882 1.00 ITGB3 (0.39) ITGB3ITGA2BFNTAFNTBF2
SCHEMBL6705542 0.85 ITGB3 (0.38) ITGB3ITGA2BF2F7F3
SCHEMBL6705538 0.85 ITGB3 (0.38) ITGB3ITGA2BF2F7F3
SCHEMBL6702714 0.85 F2 (0.41) ITGB3ITGA2BF2F7F3
SCHEMBL6702721 0.85 F2 (0.41) ITGB3ITGA2BF2F7F3
SCHEMBL7440145 0.84 ITGB3 (0.49) ITGB3ITGA2BF2F7F3
SCHEMBL7440166 0.84 ITGB3 (0.49) ITGB3ITGA2BF2F7F3
Hydrochloric Acid SCHEMBL6703865 0.83 ITGB3 (0.42) ITGB3ITGA2BF2F7F3
Hydrochloric Acid SCHEMBL6703856 0.83 ITGB3 (0.42) ITGB3ITGA2BF2F7F3
SCHEMBL6701009 0.83 ITGB3 (0.45) ITGB3ITGA2BF2F7F3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20040220148-A1 5-Membered ring heterocycles as inhibitors of leucocyte adhesion and as VLA-4 antagonists AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2004-11-04 US disclosed
EP-0842943-B1 5-Ring heterocycles as inhibitors of leukocyte adhesion and as VLA-4 antagonists HOECHST AG (DE) 2003-02-26 EP disclosed
EP-0842943-A2 5-Ring heterocycles as inhibitors of leukocyte adhesion and as VLA-4 antagonists HOECHST AKTIENGESELLSCHAFT (DE) 1998-05-20 EP 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-20040220148-A1 5-Membered ring heterocycles as inhibitors of leucocyte adhesion and as VLA-4 antagonists VCAM1, LTB4R, ITGB4 ITGB3 23/4885ITGA2B 21/4885FNTA 1683/4885

“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.