SCHEMBL4722276

SCHEMBL4722276

COc1cc(OC)cc(-c2nn(-c3cc(N4CC(NC(C)=O)C4)ccc3C(F)(F)F)c(=O)c3c2CCC3)c1

nearest known ligand 0.36

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
UGCG Q16739 1/20 0.36
PDE4A P27815 1/20 0.35
PDE4B Q07343 1/20 0.35
PDE4C Q08493 1/20 0.35
PDE4D Q08499 1/20 0.35
F10 P00742 5/20 0.34
ITGB2 P05107 1/20 0.34
ICAM1 P05362 1/20 0.34
ITGAL P20701 1/20 0.34
SMPD3 Q9NY59 5/20 0.34
SMURF1 Q9HCE7 1/20 0.32
CYP11B1 P15538 1/20 0.32
CYP11B2 P19099 1/20 0.32
SMPD2 O60906 1/20 0.32
CCNC P24863 1/20 0.32
CDK8 P49336 1/20 0.32
GRIA2 P42262 1/20 0.32
ACACB O00763 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
SCHEMBL4720535 0.94 SMPD3 (0.40) UGCGF10ITGB2ICAM1ITGAL
SCHEMBL4720529 0.94 SMPD3 (0.40) UGCGF10ITGB2ICAM1ITGAL
SCHEMBL4724110 0.94 SMPD3 (0.40) UGCGF10ITGB2ICAM1ITGAL
SCHEMBL4721967 0.89 PDE4A (0.38) UGCGPDE4APDE4BPDE4CPDE4D
SCHEMBL4722220 0.89 GRIA2 (0.35) UGCGPDE4APDE4BPDE4CPDE4D
SCHEMBL4721533 0.88 NOTUM (0.39) UGCGPDE4APDE4BPDE4CPDE4D
SCHEMBL4721051 0.87 ITGB2 (0.38) ITGB2ICAM1ITGALSMPD3CYP11B1
SCHEMBL4721048 0.87 ITGB2 (0.38) ITGB2ICAM1ITGALSMPD3CYP11B1
SCHEMBL4720787 0.87 MTNR1A (0.36) UGCGF10CCNCCDK8ACACB
SCHEMBL4720791 0.87 MTNR1A (0.36) UGCGF10CCNCCDK8ACACB

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