SCHEMBL7304969

SCHEMBL7304969

N=C(N)c1ccc(C(=O)NCCCCC(=O)NCCC(=O)O)cc1

nearest known ligand 0.72

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 16/20 0.72
ITGA2B P08514 16/20 0.72
MAPK1 P28482 1/20 0.61
HDAC3 O15379 1/20 0.52
HDAC4 P56524 1/20 0.52
HDAC1 Q13547 1/20 0.52
HDAC7 Q8WUI4 1/20 0.52
HDAC2 Q92769 1/20 0.52
HDAC10 Q969S8 1/20 0.52
HDAC11 Q96DB2 1/20 0.52
HDAC8 Q9BY41 1/20 0.52
HDAC6 Q9UBN7 1/20 0.52
HDAC9 Q9UKV0 1/20 0.52
HDAC5 Q9UQL6 1/20 0.52

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
SCHEMBL7306809 0.96 ITGB3 (0.70) ITGB3ITGA2BMAPK1HDAC3HDAC4
SCHEMBL7307289 0.92 ITGB3 (0.70) ITGB3ITGA2BMAPK1
Hydrochloric Acid SCHEMBL8408094 0.85 MAPK1 (0.68) ITGB3ITGA2BMAPK1HDAC3HDAC4
SCHEMBL7328394 0.85 MAPK1 (0.63) ITGB3ITGA2BMAPK1
SCHEMBL8407980 0.84 F10 (0.60) ITGB3ITGA2BMAPK1
SCHEMBL5540645 0.84 MAPK1 (0.58) ITGB3ITGA2BMAPK1
SCHEMBL7389300 0.84 ITGB3 (1.00) ITGB3ITGA2B
SCHEMBL14599582 0.82 MAPK1 (0.61) ITGB3ITGA2BMAPK1
SCHEMBL14599527 0.82 MAPK1 (0.61) ITGB3ITGA2BMAPK1
SCHEMBL14599618 0.82 MAPK1 (0.61) ITGB3ITGA2BMAPK1

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
EP-0445796-B1 Derivatives of acetic acid containing peptide bonds HOFFMANN LA ROCHE (CH) 1998-06-17 EP claimed
EP-0445796-A2 Derivatives of acetic acid F. HOFFMANN-LA ROCHE AG (CH) 1991-09-11 EP claimed
EP-0445796-B1 Derivatives of acetic acid containing peptide bonds HOFFMANN LA ROCHE (CH) 1998-06-17 EP disclosed
US-5430024-A Peptides bearing N-terminal amidino moieties and their use as inhibitors of platelet aggregation HOFFMANN-LA ROCHE INC. (US) 1995-07-04 US disclosed
US-5273982-A An amidinoaryleneamidoalkylpiperazinyleneacetic acid HOFFMANN-LA ROCHE INC. (US) 1993-12-28 US disclosed
EP-0445796-A2 Derivatives of acetic acid F. HOFFMANN-LA ROCHE AG (CH) 1991-09-11 EP disclosed