SCHEMBL18643292

SCHEMBL18643292

O=C(CCCCCNC(=O)c1ccc(-c2ccc(O)cc2)cc1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TYMS P04818 1/20 0.35
HDAC1 Q13547 3/20 0.33
P2RY2 P41231 1/20 0.32
HDAC3 O15379 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32
HDAC9 Q9UKV0 1/20 0.32
HDAC5 Q9UQL6 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
SCHEMBL16681938 1.00 TYMS (0.35) TYMSHDAC1P2RY2HDAC3HDAC4
SCHEMBL18643293 1.00 TYMS (0.35) TYMSHDAC1P2RY2HDAC3HDAC4
SCHEMBL16681939 0.95 HDAC1 (0.36) TYMSHDAC1HDAC3HDAC4HDAC7
SCHEMBL18643571 0.95 HDAC1 (0.36) TYMSHDAC1HDAC3HDAC4HDAC7
SCHEMBL16104239 0.87 TYMS (0.36) TYMS
SCHEMBL16675570 0.87 TYMS (0.36) TYMS
SCHEMBL14979297 0.87 TYMS (0.36) TYMS
SCHEMBL16681937 0.86 ITPR1 (0.36) TYMSP2RY2
SCHEMBL18643570 0.86 ITPR1 (0.36) TYMSP2RY2
SCHEMBL16681935 0.86 TYMS (0.34) TYMSP2RY2

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
US-9873879-B2 Nucleic acid fragment binding to target protein TAGCYX BIOTECHNOLOGIES (JP) 2018-01-23 US disclosed
US-20170073683-A1 NUCLEIC ACID FRAGMENT BINDING TO TARGET PROTEIN TAGCYX BIOTECHNOLOGIES (JP) 2017-03-16 US disclosed