SCHEMBL8669550

SCHEMBL8669550

CC(C(=O)O)c1ccc([N+](=O)[O-])cc1.CCCCCCCCCCCCCCCCC(C(=O)O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.45
AKR1C3 P42330 3/20 0.45
AKR1C2 P52895 3/20 0.45
MGLL Q99685 1/20 0.43
ASAH2 Q9NR71 1/20 0.42
MAPT P10636 3/20 0.41
L3MBTL1 Q9Y468 2/20 0.41
PTGS2 P35354 1/20 0.41
KMT2A Q03164 1/20 0.40
GAA P10253 1/20 0.40
LMNA P02545 1/20 0.40

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
SCHEMBL2952788 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL153579 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL2944802 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL154514 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL153107 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL2942292 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL2945402 0.94 ALDH1A1 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
Isopropyl Alcohol SCHEMBL28378911 0.92 ASAH2 (0.46) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL6147749 0.92 AKR1C3 (0.47) ALDH1A1AKR1C3AKR1C2MGLLASAH2
SCHEMBL1400169 0.88 AKR1C3 (0.48) ALDH1A1AKR1C3AKR1C2MGLLMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0870054-A1 METHOD AND COMPOSITION FOR DETECTING BACTERIAL CONTAMINATION IN FOOD PRODUCTS IDEXX LABORATORIES, INC. (US) 1998-10-14 EP disclosed
WO-1996040980-A1 METHOD AND COMPOSITION FOR DETECTING BACTERIAL CONTAMINATION IN FOOD PRODUCTS IDEXX LABORATORIES, INC. (US) 1996-12-19 WO disclosed