SCHEMBL6537276

SCHEMBL6537276

CC(C)CC1=C(N[C@@H](Cc2ccc(Nc3nccc4ccncc34)cc2)C(=O)O)CCC1=O

nearest known ligand 0.37

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
NPR3 P17342 1/20 0.37
ITGB1 P05556 18/20 0.36
ITGA4 P13612 18/20 0.36
HDAC3 O15379 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33

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
SCHEMBL7130851 0.94 NPR3 (0.36) NPR3ITGB1ITGA4
SCHEMBL5259895 0.89 ITGB1 (0.35) NPR3ITGB1ITGA4
SCHEMBL5259901 0.89 ITGB1 (0.35) NPR3ITGB1ITGA4
SCHEMBL5333196 0.86 ITGB1 (0.36) NPR3ITGB1ITGA4
SCHEMBL5260488 0.84 ITGB1 (0.38) ITGB1ITGA4
SCHEMBL5263353 0.80 ITGB1 (0.36) NPR3ITGB1ITGA4
SCHEMBL5264342 0.80 ITGB1 (0.36) NPR3ITGB1ITGA4
SCHEMBL7130843 0.79 PIM1 (0.33)
SCHEMBL5147754 0.78 NPR3 (0.39) NPR3ITGB1ITGA4HDAC3HDAC1
SCHEMBL5258290 0.77 ITGB1 (0.35) ITGB1ITGA4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6780874-B2 AUTOIMMUNE DISEASE; ANTIINFLAMMATORY AGENTS; ANTIPROLIFERATIVE AGENT CELLTECH R & D LIMITED (GB) 2004-08-24 US disclosed
US-20030229116-A1 ENAMINE DERIVATIVES UCB PHARMA S.A. (BE) 2003-12-11 US disclosed
US-6610700-B2 Inhibit binding of integrins to their ligands, use in immune or inflammatory disorders; 3-(4-((2,6-Naphthyridinyl)amino)-phenyl)-2-((2-(1-ethylpropyl)-3-oxo-1 -cyclopentenyl) amino)-propionic acid, for example CELLTECH R & D LIMITED (GB) 2003-08-26 US disclosed
US-20020037909-A1 Enamine derivatives UCB PHARMA S.A. (BE) 2002-03-28 US 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-20020037909-A1 Enamine derivatives CCR1, ITGB2, CCR10 NPR3 893/4885ITGB1 4/4885ITGA4 72/4885
US-20030229116-A1 ENAMINE DERIVATIVES ITGB2, CCR1, CCR10 NPR3 992/4885ITGB1 4/4885ITGA4 67/4885

“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.