SCHEMBL4718933

SCHEMBL4718933

COc1cc(OC)cc(-c2c3c(cn(-c4cc(N5CC[C@H](O)C5)ccc4C(F)(F)F)c2=O)CCC3)c1

nearest known ligand 0.38

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
P2RX7 Q99572 1/20 0.38
ITGB2 P05107 1/20 0.34
ICAM1 P05362 1/20 0.34
ITGAL P20701 1/20 0.34
MCHR1 Q99705 1/20 0.34
HSD11B1 P28845 3/20 0.33
SOS1 Q07889 2/20 0.33
ACACB O00763 1/20 0.33
F10 P00742 1/20 0.33
PDE7A Q13946 1/20 0.33
PDE3B Q13370 3/20 0.33
PDE3A Q14432 3/20 0.33
NOTUM Q6P988 1/20 0.33

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
SCHEMBL4718937 1.00 P2RX7 (0.38) P2RX7ITGB2ICAM1ITGALMCHR1
SCHEMBL14101834 0.88 F2 (0.36) P2RX7F10NOTUM
SCHEMBL4722067 0.87 P2RX7 (0.39) P2RX7ITGB2ICAM1ITGALMCHR1
SCHEMBL4722070 0.87 P2RX7 (0.39) P2RX7ITGB2ICAM1ITGALMCHR1
SCHEMBL4724145 0.80 F10 (0.32) F10
SCHEMBL4720890 0.80 EGFR (0.33)
SCHEMBL4719498 0.80 P2RX7 (0.38) P2RX7ITGB2ICAM1ITGALHSD11B1
SCHEMBL4724695 0.80 P2RX7 (0.38) P2RX7ITGB2ICAM1ITGALHSD11B1
SCHEMBL4719501 0.80 P2RX7 (0.38) P2RX7ITGB2ICAM1ITGALHSD11B1
SCHEMBL14101833 0.78

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