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SCHEMBL4955587

SCHEMBL4955587

CC(=O)c1nc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1CC(F)(F)F.CCn1cc(-c2ccc(C[C@@H](CCO)NC(=O)c3ccc(OC(C)C(F)(F)F)c(Cl)c3)cc2)nc1C(C)NC(C)=O

nearest known ligand 0.44

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CENPE Q02224 3/20 0.44
▸ KIFC1 Q9BW19 1/20 0.36
▸ S1PR1 P21453 6/20 0.34
▸ RORC P51449 1/20 0.33
▸ NPC1 O15118 1/20 0.31
▸ P2RX3 P56373 5/20 0.31
▸ TAS1R3 Q7RTX0 1/20 0.30
▸ TAS1R1 Q7RTX1 1/20 0.30

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
SCHEMBL4955584 1.00 CENPE (0.44) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL4441927 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL368370 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL3224699 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL4441924 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL14873567 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL13161460 0.92 CENPE (0.45) CENPEKIFC1S1PR1RORCNPC1
SCHEMBL3461217 0.91 CENPE (0.51) CENPEKIFC1S1PR1P2RX3TAS1R3
SCHEMBL4435389 0.91 CENPE (0.51) CENPEKIFC1S1PR1P2RX3TAS1R3
SCHEMBL3461552 0.90 CENPE (0.47) CENPEKIFC1S1PR1RORCNPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1742907-A4 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS INC (US) 2008-01-02 — — EP disclosed
EP-1742907-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS Cytokinetics, Inc. (US) 2007-01-17 — — EP disclosed
WO-2005107762-A2 CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS CYTOKINETICS, INC. (US) 2005-11-17 — — WO disclosed