SCHEMBL7992459

SCHEMBL7992459

CC(C)(C)OC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N1CCc2[nH]c(CC(=O)OCc3ccccc3)cc2C1

nearest known ligand 0.46

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 9/20 0.46
ADORA1 P30542 1/20 0.45
KMT2A Q03164 2/20 0.41
PARP1 P09874 1/20 0.41
CTSL P07711 1/20 0.40
HCRTR2 O43614 2/20 0.40
ITGA4 P13612 1/20 0.40
ITGB7 P26010 1/20 0.40

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
SCHEMBL7992291 0.86 ITGB3 (0.40) P2RX7ADORA1KMT2AHCRTR2
SCHEMBL7975361 0.85 ITGB3 (0.57) P2RX7KMT2AHCRTR2
Trifluoroacetic Acid SCHEMBL7985751 0.85 ITGB3 (0.54) P2RX7KMT2AHCRTR2
SCHEMBL7992731 0.83 ITGA4 (0.38) P2RX7ADORA1CTSLHCRTR2ITGA4
SCHEMBL7987546 0.81 ADORA1 (0.47) P2RX7ADORA1KMT2AHCRTR2ITGA4
SCHEMBL7985559 0.78 ADORA1 (0.50) P2RX7ADORA1KMT2AHCRTR2ITGA4
SCHEMBL7985147 0.75 ADORA1 (0.48) P2RX7ADORA1KMT2AHCRTR2
SCHEMBL7989356 0.74 ADORA1 (0.52) P2RX7ADORA1KMT2APARP1ITGA4
SCHEMBL1357718 0.73 KMT2A (0.69) ADORA1KMT2ACTSLHCRTR2
SCHEMBL9544232 0.73 KMT2A (0.69) ADORA1KMT2ACTSLHCRTR2

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