SCHEMBL7989036

SCHEMBL7989036

CCOC(=O)Cc1cc2c(s1)CCN(C(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NCc1ccc(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 0.35

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 3/20 0.35
LMNA P02545 1/20 0.34
ITGA4 P13612 1/20 0.34
ITGB7 P26010 1/20 0.34
ITGB3 P05106 1/20 0.33
ITGA2B P08514 1/20 0.33
PRMT5 O14744 1/20 0.33
WDR77 Q9BQA1 1/20 0.33
MEN1 O00255 1/20 0.31
HTT P42858 1/20 0.31
KMT2A Q03164 1/20 0.31
ALDH1A1 P00352 1/20 0.31
NR1D1 P20393 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
SCHEMBL7975424 0.94 ITGB3 (0.40) ADORA1LMNAITGB3ITGA2BPRMT5
SCHEMBL7986784 0.93 ITGB3 (0.37) ADORA1ITGA4ITGB7ITGB3ITGA2B
SCHEMBL7992690 0.89 ADORA1 (0.43) ADORA1LMNAPRMT5WDR77MEN1
SCHEMBL7985759 0.87 ADORA1 (0.39) ADORA1LMNAITGB3ITGA2BPRMT5
SCHEMBL7992152 0.87 ITGB3 (0.40) ADORA1ITGB3ITGA2BPRMT5WDR77
SCHEMBL7994609 0.86 ITGB3 (0.37) ADORA1LMNAITGA4ITGB7ITGB3
SCHEMBL7986751 0.86 ITGB3 (0.44) ADORA1ITGB3ITGA2BPRMT5WDR77
SCHEMBL7986216 0.85 ADORA1 (0.33) ADORA1LMNAITGB3ITGA2BPRMT5
SCHEMBL7986394 0.85 ADORA1 (0.40) ADORA1ITGB3ITGA2BKMT2A
SCHEMBL7986850 0.85 ADORA1 (0.46) ADORA1ITGB3ITGA2BKMT2A

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