SCHEMBL4721375

SCHEMBL4721375

COc1cc(OC)cc(-c2nn(-c3cc(N4CC[C@H](O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CC(=O)N2CCCCC2)c1

nearest known ligand 0.34

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
F10 P00742 7/20 0.34
F2 P00734 2/20 0.34
P2RX7 Q99572 1/20 0.34
ALDH1A1 P00352 2/20 0.34
KDM4E B2RXH2 1/20 0.34
CCR1 P32246 3/20 0.33
POLB P06746 1/20 0.33
CXCR3 P49682 2/20 0.33
PDE7A Q13946 1/20 0.33
KMT2A Q03164 1/20 0.32
NOTUM Q6P988 1/20 0.32

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
SCHEMBL4721377 1.00 F10 (0.34) F10F2P2RX7ALDH1A1KDM4E
SCHEMBL4719634 0.96 F10 (0.37) F10F2P2RX7CCR1CXCR3
SCHEMBL4719639 0.96 F10 (0.37) F10F2P2RX7CCR1CXCR3
SCHEMBL4722983 0.95 P2RX7 (0.36) F10F2P2RX7CCR1CXCR3
SCHEMBL4722990 0.95 P2RX7 (0.36) F10F2P2RX7CCR1CXCR3
SCHEMBL4719706 0.94 P2RX7 (0.35) F10F2P2RX7CCR1CXCR3
SCHEMBL4719710 0.94 P2RX7 (0.35) F10F2P2RX7CCR1CXCR3
SCHEMBL4724775 0.94 NOTUM (0.35) F10F2P2RX7ALDH1A1KDM4E
SCHEMBL4724779 0.94 NOTUM (0.35) F10F2P2RX7ALDH1A1KDM4E
SCHEMBL4720618 0.91 F10 (0.36) F10F2P2RX7CXCR3NOTUM

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