SCHEMBL7989512

SCHEMBL7989512

CCOC(=O)Cc1cc2c(n1C(=O)OCc1ccccc1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(C(=NC(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C2

nearest known ligand 0.38

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 2/20 0.38
ITGA2B P08514 2/20 0.38
HCRTR2 O43614 5/20 0.38
P2RX7 Q99572 9/20 0.38
ADORA1 P30542 1/20 0.37
KMT2A Q03164 1/20 0.37
HCRTR1 O43613 3/20 0.35

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
SCHEMBL7994742 0.94 ITGA4 (0.36) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7987546 0.87 ADORA1 (0.47) HCRTR2P2RX7ADORA1KMT2A
SCHEMBL7992291 0.85 ITGB3 (0.40) ITGB3ITGA2BHCRTR2P2RX7ADORA1
Trifluoroacetic Acid SCHEMBL7974839 0.84 ITGB3 (0.51) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7975424 0.83 ITGB3 (0.40) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7975256 0.83 ITGB3 (0.44) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL8131164 0.82 ITGB3 (0.45) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7975307 0.80 ITGB3 (0.58) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7986435 0.80 ADORA1 (0.40) ITGB3ITGA2BHCRTR2P2RX7ADORA1
SCHEMBL7985759 0.80 ADORA1 (0.39) ITGB3ITGA2BHCRTR2ADORA1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6265418-B1 ANTICOAGULANTS UBE INDUSTRIES, LTD. (JP) 2001-07-24 US disclosed
EP-1020467-A1 N-ACYLAMINO ACID AMIDE COMPOUNDS AND INTERMEDIATES FOR PREPARATION THEREOF UBE INDUSTRIES LIMITED (JP) 2000-07-19 EP disclosed