SCHEMBL8940532

SCHEMBL8940532

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

nearest known ligand 0.57

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
MAOB P27338 2/20 0.52
ALDH1A1 P00352 3/20 0.51
POLB P06746 2/20 0.51
IDO1 P14902 2/20 0.50
HTT P42858 1/20 0.50
MAPT P10636 1/20 0.50
HTR2A P28223 1/20 0.50
RAB9A P51151 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.49
GAA P10253 1/20 0.49
AKR1C3 P42330 1/20 0.49
MAOA P21397 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.47

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
SCHEMBL8940536 0.93 MAOB (0.49) MAOBALDH1A1POLBIDO1HTT
SCHEMBL7598489 0.88 ALDH1A1 (0.49) MAOBALDH1A1POLBIDO1HTT
SCHEMBL9976430 0.84 ALDH1A1 (0.55) MAOBALDH1A1POLBIDO1HTT
SCHEMBL11540661 0.83 ALDH1A1 (0.54) MAOBALDH1A1POLBIDO1HTT
SCHEMBL10465087 0.83 ALDH1A1 (0.54) MAOBALDH1A1POLBIDO1HTT
SCHEMBL7599200 0.83 ALDH1A1 (0.49) MAOBALDH1A1IDO1HTTMAPT
SCHEMBL14788910 0.82 ALDH1A1 (0.49) ALDH1A1POLBMAPTRAB9AL3MBTL1
SCHEMBL8672147 0.82 RAB9A (0.48) MAOBALDH1A1POLBIDO1HTT
SCHEMBL8533970 0.81 IDO1 (0.53) MAOBALDH1A1POLBIDO1HTT
SCHEMBL27493210 0.81 RAB9A (0.56) MAOBALDH1A1POLBHTTMAPT

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