SCHEMBL13628497

SCHEMBL13628497

COC(=O)C1CCN(C(=O)OC(C)(C)C)C1c1cc([N+](=O)[O-])ccc1[SH](=O)=O

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.42
LMNA P02545 2/20 0.40
ALDH1A1 P00352 2/20 0.40
DRD2 P14416 1/20 0.39
GHSR Q92847 1/20 0.38
NR1H2 P55055 1/20 0.35
NR1H3 Q13133 1/20 0.35
PTPN1 P18031 1/20 0.35
PDE4B Q07343 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
NR3C2 P08235 1/20 0.33

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
SCHEMBL15268057 0.85 NR1H2 (0.42) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL13628062 0.85 NR1H2 (0.43) MAPTLMNAALDH1A1NR1H2NR1H3
SCHEMBL13627820 0.85 NR1H2 (0.43) MAPTLMNAALDH1A1NR1H2NR1H3
SCHEMBL13628073 0.85 NR1H2 (0.43) MAPTLMNAALDH1A1NR1H2NR1H3
SCHEMBL3077165 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL11351128 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL12219935 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL3085742 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL3092891 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR
SCHEMBL11351145 0.83 MAPT (0.40) MAPTLMNAALDH1A1DRD2GHSR

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-7622585-B2 Phenylglycinamide derivatives useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2009-11-24 US disclosed