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Sugi Predict / Compounds / SCHEMBL876713

SCHEMBL876713

SCHEMBL876713

COc1ccc(N2CCN(C(=O)Cc3n[nH]c(C)n3)C(Cc3ccccc3)C2)cc1OC(F)F.Cc1nc(CC(=O)N2CCN(c3ccc(OC(F)F)c(OC4CCC4)c3)CC2Cc2ccccc2)n[nH]1.O=C(Cc1c[nH]cn1)N1CCN(c2ccc(OC(F)F)c(OC3CCC3)c2)CC1Cc1ccccc1

nearest known ligand 0.36

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ PDE4B Q07343 9/20 0.36
▸ PDE4A P27815 5/20 0.36
▸ PDE4C Q08493 5/20 0.36
▸ PDE4D Q08499 5/20 0.36
▸ NR1H2 P55055 2/20 0.34
▸ NR1H3 Q13133 2/20 0.34
▸ CHRM4 P08173 1/20 0.32
▸ ALK Q9UM73 6/20 0.32
▸ CCR1 P32246 1/20 0.32
▸ ROCK2 O75116 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
SCHEMBL876712 1.00 PDE4B (0.36) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL682717 0.90 PDE4D (0.41) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL2137756 0.90 PDE4D (0.41) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL683355 0.89 NR1H2 (0.40) NR1H2NR1H3CHRM4ALKCCR1
SCHEMBL876882 0.89 NR1H2 (0.40) NR1H2NR1H3CHRM4ALKCCR1
SCHEMBL2137540 0.89 PDE4D (0.42) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL681937 0.89 PDE4D (0.42) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL683333 0.88 PDE4B (0.41) PDE4BPDE4APDE4CPDE4DNR1H2
SCHEMBL873450 0.88 NR1H2 (0.41) NR1H2NR1H3CHRM4ALKCCR1
SCHEMBL877360 0.88 PDE4B (0.41) PDE4BPDE4APDE4CPDE4DNR1H2

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
EP-2643000-A2 THERAPEUTIC PIPERAZINES Dart Neuroscience (Cayman) Ltd (KY) 2013-10-02 — — EP claimed
WO-2012040258-A2 THERAPEUTIC PIPERAZINES HELICON THERAPEUTICS, INC. (US) 2012-03-29 — — WO claimed