SCHEMBL8771998

SCHEMBL8771998

CC(C)[C@H](N)C(=O)N(C(=O)OC(C)(C)C)C(C)COc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.44

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.44
MAPT P10636 4/20 0.43
ALDH1A1 P00352 4/20 0.42
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
MAOB P27338 1/20 0.37
CRHBP P24387 1/20 0.37
CRHR2 Q13324 1/20 0.37
ACHE P22303 1/20 0.37
SLC6A4 P31645 1/20 0.37

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
SCHEMBL8771972 0.87 MAPT (0.47) GAAMAPTALDH1A1SMN1; SMN2MAOB
SCHEMBL8772008 0.84 GPR119 (0.40) MAOB
SCHEMBL8771877 0.83 GAA (0.39) GAAMAPTALDH1A1SMN1; SMN2
SCHEMBL8771782 0.83 ADRB3 (0.31)
SCHEMBL8771956 0.83 GHSR (0.33) GAAMAPTSMN1; SMN2MAOBSLC6A4
SCHEMBL8772017 0.83 MMP2 (0.46) MAPTALDH1A1MAOB
SCHEMBL8771807 0.82 ALDH1A1 (0.44) GAAMAPTALDH1A1SMN1; SMN2MAOB
SCHEMBL8772011 0.79 MTNR1A (0.33)
SCHEMBL8771907 0.75 TSHR (0.37) CYP1A2CYP3A4SMN1; SMN2
SCHEMBL8772004 0.74 MMP2 (0.45) MAPTALDH1A1MAOB

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
JP-7010825-A None JP disclosed
EP-0648740-B1 AMINO ACID AMIDE DERIVATIVE, AGROHORTICULTURAL BACTERICIDE, AND PRODUCTION PROCESS KUMIAI CHEMICAL INDUSTRY CO (JP) 1997-10-08 EP disclosed
JP-H0710825-A AMINO ACID AMIDE DERIVATIVE AND FUNGICIDE FOR AGRICULTURAL AND HORTICULTURAL USE KUMIAI CHEM IND CO LTD 1995-01-13 JP disclosed