SCHEMBL7447972

SCHEMBL7447972

CC(C)(C)OC(=O)Nc1ccc(OCC(=O)O)c([N+](=O)[O-])c1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.53
MEN1 O00255 3/20 0.52
KMT2A Q03164 3/20 0.52
MAPT P10636 3/20 0.45
HTT P42858 1/20 0.44
NPC1 O15118 2/20 0.43
RAB9A P51151 2/20 0.43
CTSV O60911 1/20 0.43
CTSL P07711 1/20 0.43
POLB P06746 2/20 0.42
CTDSP1 Q9GZU7 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42

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
SCHEMBL28370017 0.88 ALDH1A1 (0.61) ALDH1A1MEN1KMT2AMAPTHTT
SCHEMBL8477824 0.88 ALDH1A1 (0.61) ALDH1A1MEN1KMT2AMAPTNPC1
SCHEMBL13832427 0.84 ALDH1A1 (0.69) ALDH1A1MEN1KMT2AMAPTHTT
SCHEMBL8325689 0.82 CA12 (0.48) ALDH1A1POLB
SCHEMBL5161545 0.81 CYP1A2 (0.52) ALDH1A1MEN1KMT2AMAPTHTT
SCHEMBL4199641 0.81 ALDH1A1 (0.57) ALDH1A1MEN1KMT2AMAPTPOLB
SCHEMBL79068 0.80 MAPT (0.55) ALDH1A1MEN1KMT2AMAPTHTT
SCHEMBL38654784 0.80 MAPT (0.55) ALDH1A1MEN1KMT2AMAPTHTT
SCHEMBL8663606 0.80 ALDH1A1 (0.52) ALDH1A1MEN1KMT2AMAPTPOLB
SCHEMBL3576370 0.79 ALDH1A1 (0.46) ALDH1A1MEN1KMT2AMAPTHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0912182-A4 FIBRINOGEN RECEPTOR ANTAGONIST PRODRUGS MERCK & CO INC (US) 1999-12-29 EP disclosed
EP-0912175-A4 FIBRINOGEN RECEPTOR ANTAGONISTS MERCK & CO INC (US) 1999-09-08 EP disclosed
EP-0912182-A1 FIBRINOGEN RECEPTOR ANTAGONIST PRODRUGS Merck & Co., Inc. (US) 1999-05-06 EP disclosed
EP-0912175-A1 FIBRINOGEN RECEPTOR ANTAGONISTS Merck & Co., Inc. (US) 1999-05-06 EP disclosed
WO-1998000134-A1 FIBRINOGEN RECEPTOR ANTAGONISTS MERCK & CO., INC. (US) 1998-01-08 WO disclosed
WO-1998000144-A1 FIBRINOGEN RECEPTOR ANTAGONIST PRODRUGS MERCK & CO., INC. (US) 1998-01-08 WO disclosed