SCHEMBL6545895

SCHEMBL6545895

COc1cccc(NC(=O)NCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1

nearest known ligand 0.55

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CASR P41180 2/20 0.55
ITGB3 P05106 8/20 0.52
ITGAV P06756 7/20 0.52
ITGA2B P08514 3/20 0.52
ITGB5 P18084 2/20 0.52
ITGB6 P18564 2/20 0.52
KMT2A Q03164 1/20 0.49
TRPV1 Q8NER1 1/20 0.47
HTT P42858 1/20 0.45
PKM P14618 1/20 0.45
HSD17B10 Q99714 1/20 0.45
UTS2R Q9UKP6 1/20 0.44
POLB P06746 1/20 0.44
RAB9A P51151 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
MME P08473 1/20 0.44

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
Trifluoroacetic Acid SCHEMBL6805505 0.95 CASR (0.50) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6545853 0.95 ITGAV (0.58) CASRITGB3ITGAVITGA2BITGB5
Trifluoroacetic Acid SCHEMBL6806858 0.91 ITGAV (0.53) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6545220 0.90 CASR (0.53) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6805508 0.88 CASR (0.48) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6545294 0.88 ITGB3 (0.59) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6546550 0.86 ITGB3 (0.54) CASRITGB3ITGAVITGA2BITGB5
Trifluoroacetic Acid SCHEMBL6804033 0.85 ITGB3 (0.48) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6802152 0.85 ITGB3 (0.53) CASRITGB3ITGAVITGA2BITGB5
SCHEMBL6546023 0.85 ITGB3 (0.58) CASRITGB3ITGAVITGA2BITGB5

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 6 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
EP-1379495-A2 LIGANDS OF THE ALPHA-V-BETA 6 INTEGRIN MERCK PATENT GmbH (DE) 2004-01-14 EP claimed
WO-2002083627-A2 LIGANDS DES INTEGRINS AVSS6 MERCK PATENT GMBH (DE) 2002-10-24 WO 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 CASR 954/4885ITGB3 13/4885ITGAV 2/4885

“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.