SCHEMBL6220191

SCHEMBL6220191

O=C(CCCOc1ccc(C[C@H](Nc2nc3ccc(Br)cc3s2)C(=O)O)cc1)NC1=NCCCN1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LDHA P00338 2/20 0.39
ITGB3 P05106 11/20 0.39
ITGA2B P08514 10/20 0.39
ITGAV P06756 9/20 0.39
ITGB1 P05556 1/20 0.37
ITGA5 P08648 1/20 0.37
RAB9A P51151 1/20 0.36
ALDH1A1 P00352 1/20 0.36
TP53 P04637 1/20 0.36
HPGD P15428 1/20 0.36
CLK1 P49759 1/20 0.36
HDAC3 O15379 1/20 0.36
HDAC4 P56524 1/20 0.36
HDAC1 Q13547 1/20 0.36
HDAC7 Q8WUI4 1/20 0.36
HDAC2 Q92769 1/20 0.36
HDAC10 Q969S8 1/20 0.36
HDAC11 Q96DB2 1/20 0.36
HDAC8 Q9BY41 1/20 0.36
HDAC6 Q9UBN7 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
SCHEMBL6221729 0.94 ITGB3 (0.37) ITGB3ITGA2BITGAVITGB1ITGA5
SCHEMBL6221406 0.91 PPARD (0.42) LDHAITGB3ITGA2BITGAVITGB1
SCHEMBL6286984 0.91 RAB9A (0.35) LDHARAB9AALDH1A1TP53HPGD
SCHEMBL6223363 0.90 ITGB1 (0.47) ITGB3ITGA2BITGAVITGB1ITGA5
SCHEMBL6221337 0.86 ITGB3 (0.39) ITGB3ITGA2BITGAVITGB1ITGA5
SCHEMBL6222768 0.83 PPARG (0.38) ITGB3ITGA2BPPARG
SCHEMBL6286754 0.80 ITGB1 (0.39) ITGB3ITGA2BITGAVITGB1ITGA5
Trifluoroacetic Acid SCHEMBL6289476 0.80 PPARG (0.38) ITGB3ITGA2BITGAVPPARG
SCHEMBL6221318 0.80 ITGB3 (0.48) ITGB3ITGA2BITGAVHDAC1
SCHEMBL6221543 0.79 PPARG (0.36) ITGB3ITGA2BITGAVPPARG

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-1282621-B1 VITRONECTIN RECEPTOR ANTAGONISTS AVENTIS PHARMA SA (FR) 2005-09-07 EP claimed
US-20040225111-A1 ANTAGONIST DERIVATIVES OF THE VITRONECTIN RECEPTOR AVENTIS PHARMA S.A. (FR) 2004-11-11 US claimed
EP-1282621-A1 VITRONECTIN RECEPTOR ANTAGONISTS Aventis Pharma S.A. (FR) 2003-02-12 EP claimed
WO-2001085729-A1 NOVEL VITRONECTIN RECEPTOR ANTAGONISTS AVENTIS PHARMA S.A. (FR) 2001-11-15 WO claimed
EP-1282621-B1 VITRONECTIN RECEPTOR ANTAGONISTS AVENTIS PHARMA SA (FR) 2005-09-07 EP disclosed
US-6838453-B2 Antagonist derivatives of the vitronectin receptor AVENTIS PHARMA S.A. (FR) 2005-01-04 US disclosed
US-20040225111-A1 ANTAGONIST DERIVATIVES OF THE VITRONECTIN RECEPTOR AVENTIS PHARMA S.A. (FR) 2004-11-11 US disclosed
EP-1282621-A1 VITRONECTIN RECEPTOR ANTAGONISTS Aventis Pharma S.A. (FR) 2003-02-12 EP disclosed
WO-2001085729-A1 NOVEL VITRONECTIN RECEPTOR ANTAGONISTS AVENTIS PHARMA S.A. (FR) 2001-11-15 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-20040225111-A1 ANTAGONIST DERIVATIVES OF THE VITRONECTIN RECEPTOR ADGRF1, BDKRB1, ADGRE5 LDHA 2075/4885ITGB3 220/4885ITGA2B 117/4885

“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.