SCHEMBL8940536

SCHEMBL8940536

CCC(CC)(C(=O)O)C(=O)OCc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
MAOB P27338 1/20 0.49
ALDH1A1 P00352 3/20 0.48
POLB P06746 1/20 0.48
MAPT P10636 1/20 0.47
HTT P42858 1/20 0.47
HTR2A P28223 1/20 0.47
RAB9A P51151 1/20 0.47
IDO1 P14902 2/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
GAA P10253 1/20 0.46
AKR1C3 P42330 1/20 0.46

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
SCHEMBL8940532 0.93 MAOB (0.52) MAOBALDH1A1POLBMAPTHTT
SCHEMBL7598489 0.84 ALDH1A1 (0.49) MAOBALDH1A1POLBMAPTHTT
SCHEMBL8672147 0.84 RAB9A (0.48) MAOBALDH1A1POLBMAPTHTT
SCHEMBL7266498 0.84 ALDH1A1 (0.46) ALDH1A1POLBMAPTRAB9AL3MBTL1
SCHEMBL2234344 0.83 HTR2A (0.52) MAOBALDH1A1MAPTHTTHTR2A
SCHEMBL9976430 0.81 ALDH1A1 (0.55) MAOBALDH1A1POLBMAPTHTT
SCHEMBL5603445 0.81 ALDH1A1 (0.55) MAOBALDH1A1MAPTRAB9AL3MBTL1
SCHEMBL10465087 0.80 ALDH1A1 (0.54) MAOBALDH1A1POLBMAPTHTT
SCHEMBL11540661 0.80 ALDH1A1 (0.54) MAOBALDH1A1POLBMAPTHTT
SCHEMBL7599200 0.79 ALDH1A1 (0.49) MAOBALDH1A1MAPTHTTHTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5583219-A Macrocyclic chelating agent AKZO NOBEL N.V. (NL) 1996-12-10 US disclosed
US-5488126-A Bifunctional chelating agents AKZO NOBEL N.V. (NL) 1996-01-30 US disclosed
EP-0429644-B1 CHELATING AGENTS FOR ATTACHING METAL IONS TO PROTEINS AKZO NOBEL NV (NL) 1995-09-20 EP disclosed
US-5292868-A Chelating agents for attaching metal ions to proteins AKZO N.V. (NL) 1994-03-08 US disclosed
EP-0429644-A4 CHELATING AGENTS FOR ATTACHING METAL IONS TO PROTEINS 1991-11-21 EP disclosed
EP-0429644-A1 CHELATING AGENTS FOR ATTACHING METAL IONS TO PROTEINS. AKZO NV (NL) 1991-06-05 EP disclosed
WO-1990014881-A2 CHELATING AGENTS FOR ATTACHING METAL IONS TO PROTEINS AKZO N.V. (NL) 1990-12-13 WO disclosed