SCHEMBL4721802

SCHEMBL4721802

COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3C(=O)C(C)=O)c1

nearest known ligand 0.35

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.35
F10 P00742 12/20 0.35
F2 P00734 3/20 0.35
ACACB O00763 1/20 0.32
ABL1 P00519 1/20 0.32
PDE3B Q13370 2/20 0.32
PDE3A Q14432 2/20 0.32
ITGB2 P05107 1/20 0.32
ICAM1 P05362 1/20 0.32
ITGAL P20701 1/20 0.32
RORC P51449 1/20 0.31

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
SCHEMBL4721808 1.00 P2RX7 (0.35) P2RX7F10F2ACACBABL1
SCHEMBL4721632 0.94 P2RX7 (0.36) P2RX7F10F2ACACBABL1
SCHEMBL4721627 0.94 P2RX7 (0.36) P2RX7F10F2ACACBABL1
SCHEMBL4766330 0.93 P2RX7 (0.36) P2RX7F10F2ACACBABL1
SCHEMBL4724420 0.92 P2RX7 (0.35) P2RX7F10F2ABL1PDE3B
SCHEMBL4723010 0.92 P2RX7 (0.35) P2RX7F10F2ACACBABL1
SCHEMBL4723006 0.92 P2RX7 (0.35) P2RX7F10F2ACACBABL1
SCHEMBL4724414 0.92 P2RX7 (0.35) P2RX7F10F2ABL1PDE3B
SCHEMBL4721853 0.91 F10 (0.36) P2RX7F10F2ACACBABL1
SCHEMBL4721640 0.91 F10 (0.37) P2RX7F10F2ABL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1953147-A1 HETEROCYCLIC COMPOUND AND MEDICINAL APPLICATION THEREOF Japan Tobacco, Inc. (JP) 2008-08-06 EP disclosed