SCHEMBL6545855

SCHEMBL6545855

CC(C)NC(=O)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGAV P06756 13/20 0.66
ITGB3 P05106 13/20 0.66
ITGB6 P18564 6/20 0.66
ITGA2B P08514 6/20 0.66
ITGB5 P18084 5/20 0.66
ITGB8 P26012 1/20 0.45
ITGB1 P05556 1/20 0.45
ITGA5 P08648 1/20 0.45
CTSA P10619 2/20 0.41
TAOK1 Q7L7X3 1/20 0.40
TAOK3 Q9H2K8 1/20 0.40
HDAC3 O15379 1/20 0.40
HDAC4 P56524 1/20 0.40
HDAC1 Q13547 1/20 0.40
HDAC7 Q8WUI4 1/20 0.40
HDAC2 Q92769 1/20 0.40
HDAC10 Q969S8 1/20 0.40
HDAC11 Q96DB2 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
HDAC6 Q9UBN7 1/20 0.40

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
SCHEMBL6545948 0.97 ITGAV (0.61) ITGAVITGB3ITGB6ITGA2BITGB5
Trifluoroacetic Acid SCHEMBL6545288 0.94 ITGAV (0.60) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6805882 0.94 ITGB3 (0.59) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545532 0.92 ITGAV (0.64) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545446 0.92 ITGAV (0.64) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545501 0.92 ITGAV (0.64) ITGAVITGB3ITGB6ITGA2BITGB5
Trifluoroacetic Acid SCHEMBL6545611 0.91 ITGAV (0.56) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545970 0.90 ITGAV (0.66) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545468 0.90 ITGAV (0.66) ITGAVITGB3ITGB6ITGA2BITGB5
SCHEMBL6545213 0.90 ITGAV (0.66) ITGAVITGB3ITGB6ITGA2BITGB5

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-20040142877-A1 Ligands of the $g(a)v$g(b)6 integrin MERCK PATENT GMBH (DE) 2004-07-22 US claimed
US-20040142877-A1 Ligands of the $g(a)v$g(b)6 integrin MERCK PATENT GMBH (DE) 2004-07-22 US disclosed
EP-1379495-A2 LIGANDS OF THE ALPHA-V-BETA 6 INTEGRIN MERCK PATENT GmbH (DE) 2004-01-14 EP disclosed
WO-2002083627-A2 LIGANDS DES INTEGRINS AVSS6 MERCK PATENT GMBH (DE) 2002-10-24 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-20040142877-A1 Ligands of the $g(a)v$g(b)6 integrin ITGB6, ITGAV, ITGB1 ITGAV 2/4885ITGB3 13/4885ITGB6 1/4885

“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.