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SCHEMBL2361650

SCHEMBL2361650

CN(C)c1cc(CC(NC(=O)OCc2ccccc2)C(=O)O)nc(CCC(=O)OC(C)(C)C)n1.COC(=O)C(=Cc1cc(N(C)C)nc(/C=C/C(=O)OC(C)(C)C)n1)NC(=O)OCc1ccccc1

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 1/20 0.34
▸ CTSL P07711 7/20 0.33
▸ ACE P12821 1/20 0.32
▸ ITGB3 P05106 3/20 0.32
▸ ITGA2B P08514 3/20 0.32
▸ ITGA4 P13612 1/20 0.31
▸ ITGB7 P26010 1/20 0.31
▸ CTSB P07858 3/20 0.31
▸ CTSS P25774 3/20 0.31
▸ PTPN1 P18031 1/20 0.30

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
SCHEMBL2361647 1.00 CASP3 (0.34) CASP3CTSLACEITGB3ITGA2B
SCHEMBL2335799 0.85 SYK (0.34) CTSLCTSBCTSS
SCHEMBL2335802 0.85 SYK (0.34) CTSLCTSBCTSS
SCHEMBL2335806 0.85 SYK (0.34) CTSLCTSBCTSS
SCHEMBL2331656 0.83 ACE (0.44) CTSLACEITGB3ITGA2BCTSB
SCHEMBL2331663 0.83 ACE (0.44) CTSLACEITGB3ITGA2BCTSB
SCHEMBL2331471 0.70 MMP8 (0.34) —
SCHEMBL2331475 0.70 MMP8 (0.34) —
SCHEMBL2776833 0.63 PPARA (0.55) CTSLACEITGB3ITGA2BCTSB
SCHEMBL42877 0.63 PPARA (0.55) CTSLACEITGB3ITGA2BCTSB

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
EP-2534152-A1 MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2012-12-19 — — EP disclosed
WO-2011100402-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-08-18 — — WO disclosed