SCHEMBL7731418

SCHEMBL7731418

CN(C(=O)CNC(=O)OC(C)(C)C)[C@@H]1C[C@@H](C(=O)N2C[C@H](NC(=O)[C@H](O)CCc3ccccc3)C[C@H]2C(=O)Nc2cnc3ccccc3c2)N(C(=O)OC(C)(C)C)C1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC4 P56524 2/20 0.37
HDAC1 Q13547 2/20 0.37
HDAC8 Q9BY41 3/20 0.36
HDAC3 O15379 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
HDAC6 Q9UBN7 1/20 0.36
HDAC9 Q9UKV0 1/20 0.36
HDAC5 Q9UQL6 1/20 0.36
SCN9A Q15858 1/20 0.36
ABL1 P00519 1/20 0.31
BCR P11274 1/20 0.31
AGTR2 P50052 1/20 0.31
KDM4E B2RXH2 3/20 0.31
RAB9A P51151 2/20 0.31
SMN1; SMN2 Q16637 2/20 0.31
MEN1 O00255 1/20 0.31
ALDH1A1 P00352 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
SCHEMBL7728128 0.94 SCN9A (0.35) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7726142 0.90 HDAC4 (0.42) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7729578 0.90 HDAC4 (0.42) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7729494 0.88 SCN9A (0.40) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7722280 0.88 SCN9A (0.43) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7722336 0.88 SCN9A (0.36) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7731670 0.88 SCN9A (0.36) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7729729 0.87 SCN9A (0.39) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7729111 0.87 HDAC4 (0.39) HDAC4HDAC1HDAC8HDAC3HDAC7
SCHEMBL7721963 0.87 SIGMAR1 (0.39) HDAC4HDAC1HDAC8HDAC3HDAC7

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-6399629-B1 PYRROLIDINES AND PIPERIDINES FOR TREATING MICROBIAL INFECTIONS BY REDUCING EXPORT OF COADMINISTERED ANTIMICROBIAL AGENT OR COMPOUND SYNTHESIZED BY MICROBES FOR THEIR GROWTH; REDUCING IN VIVO AVAILABILITY MICROCIDE PHARMACEUTICALS, INC. 2002-06-04 US disclosed