SCHEMBL841114

SCHEMBL841114

O=C(NCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(=O)C1CC1)[C@@H](S)Cc1ccccc1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
GAA P10253 3/20 0.35
MME P08473 3/20 0.35
ACE P12821 3/20 0.35
CPA1 P15085 2/20 0.35
ACE2 Q9BYF1 2/20 0.35
TSHR P16473 2/20 0.35
PKM P14618 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
LMNA P02545 4/20 0.33
KDM4E B2RXH2 2/20 0.33
REN P00797 1/20 0.33
ALDH1A1 P00352 1/20 0.32
RAB9A P51151 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
SCHEMBL839095 0.91 MEN1 (0.41) MEN1KMT2AGAAMMEACE
SCHEMBL839515 0.89 MMP8 (0.41) MEN1KMT2AMME
SCHEMBL839303 0.89 LTB4R2 (0.37) MMEACECPA1ACE2REN
SCHEMBL839302 0.89 LTB4R2 (0.37) MMEACECPA1ACE2REN
SCHEMBL839507 0.86 MEN1 (0.39) MEN1KMT2AGAAACETSHR
SCHEMBL841065 0.86 MEN1 (0.39) MEN1KMT2AGAAACETSHR
SCHEMBL839172 0.84 AGTR1 (0.37) MEN1KMT2AGAAMME
SCHEMBL841047 0.82 MMP8 (0.41) MEN1KMT2A
SCHEMBL840147 0.80 MME (0.42) MEN1KMT2AMMEACEALDH1A1
SCHEMBL2973817 0.80 MME (0.40) MMEACECPA1ACE2TSHR

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-8143298-B2 Dual-acting antihypertensive agents THERAVANCE, INC. (US) 2012-03-27 US disclosed