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SCHEMBL15623919

SCHEMBL15623919

CCS(C)(C)CCOCn1ccnc1CN(Cc1nccn1COCCS(C)(C)C)C(=O)c1ccc(CN(CCCCNC(=O)OC(C)C)C(=O)OCc2ccccc2)cc1

nearest known ligand 0.33

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 1/20 0.33
▸ HDAC6 Q9UBN7 1/20 0.33
▸ ANPEP P15144 1/20 0.32
▸ CCR6 P51684 1/20 0.32
▸ PAX8 Q06710 1/20 0.32
▸ AGTR1 P30556 2/20 0.31
▸ AGTR2 P50052 2/20 0.31
▸ KCNA5 P22460 1/20 0.31
▸ LIMK1 P53667 1/20 0.30
▸ LIMK2 P53671 1/20 0.30
▸ CA1 P00915 1/20 0.30
▸ CA2 P00918 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
SCHEMBL1792634 0.79 MAPT (0.38) HDAC1CCR6PAX8
SCHEMBL1796181 0.76 CXCR4 (0.38) AGTR1AGTR2
SCHEMBL1796431 0.76 DGAT1 (0.36) CCR6PAX8AGTR1AGTR2LIMK2
SCHEMBL1796182 0.67 DGAT1 (0.35) CCR6PAX8
SCHEMBL2697415 0.66 DGAT1 (0.38) —
SCHEMBL1794648 0.64 HDAC3 (0.51) HDAC1CCR6PAX8
SCHEMBL1794319 0.63 HDAC3 (0.49) HDAC1CCR6PAX8
SCHEMBL6559526 0.62 CCR6 (0.53) ANPEPCCR6PAX8CA1CA2
SCHEMBL28977196 0.62 CCR6 (0.60) CCR6PAX8
SCHEMBL8029255 0.60 CCR6 (0.57) ANPEPCCR6PAX8

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-1790639-B1 SPIROCYCLIC COMPOUNDS AND THEIR USE AS CXCR4-ANTAGONISTS ONO PHARMACEUTICAL CO (JP) 2014-03-26 — — EP disclosed