SCHEMBL18643571

SCHEMBL18643571

O=C(CCCCCNC(=O)c1ccc(-c2ccccc2)cc1)NCC#Cc1cc([N+](=O)[O-])n([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 3/20 0.36
TYMS P04818 3/20 0.36
HDAC3 O15379 2/20 0.36
HDAC4 P56524 1/20 0.36
HDAC7 Q8WUI4 1/20 0.36
HDAC2 Q92769 1/20 0.36
HDAC10 Q969S8 1/20 0.36
HDAC11 Q96DB2 1/20 0.36
HDAC8 Q9BY41 1/20 0.36
HDAC6 Q9UBN7 1/20 0.36
HDAC9 Q9UKV0 1/20 0.36
HDAC5 Q9UQL6 1/20 0.36
P2RX6 O15547 1/20 0.34
P2RX1 P51575 1/20 0.34
P2RX3 P56373 1/20 0.34
P2RX5 Q93086 1/20 0.34
P2RY11 Q96G91 1/20 0.34
P2RX4 Q99571 1/20 0.34
P2RX7 Q99572 1/20 0.34
P2RX2 Q9UBL9 1/20 0.34

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
SCHEMBL16681939 1.00 HDAC1 (0.36) HDAC1TYMSHDAC3HDAC4HDAC7
SCHEMBL16681938 0.95 TYMS (0.35) HDAC1TYMSHDAC3HDAC4HDAC7
SCHEMBL18643293 0.95 TYMS (0.35) HDAC1TYMSHDAC3HDAC4HDAC7
SCHEMBL18643292 0.95 TYMS (0.35) HDAC1TYMSHDAC3HDAC4HDAC7
SCHEMBL18643572 0.90 TYMS (0.34) TYMSDUT
SCHEMBL16681935 0.90 TYMS (0.34) TYMSDUT
SCHEMBL16681937 0.89 ITPR1 (0.36) TYMSP2RX1P2RX3P2RX4P2RX7
SCHEMBL18643570 0.89 ITPR1 (0.36) TYMSP2RX1P2RX3P2RX4P2RX7
SCHEMBL14979297 0.87 TYMS (0.36) TYMS
SCHEMBL16675570 0.87 TYMS (0.36) TYMS

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
US-20170073683-A1 NUCLEIC ACID FRAGMENT BINDING TO TARGET PROTEIN TAGCYX BIOTECHNOLOGIES (JP) 2017-03-16 US disclosed