SCHEMBL6975828

SCHEMBL6975828

CCC(C)OC(=O)C(Oc1ccc(OC)cc1[N+](=O)[O-])C(=O)O

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
XDH P47989 1/20 0.42
SMN1; SMN2 Q16637 5/20 0.42
MAPT P10636 6/20 0.41
LMNA P02545 2/20 0.41
ALDH1A1 P00352 4/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
AKR1C3 P42330 1/20 0.41
AKR1C2 P52895 1/20 0.41
NPC1 O15118 3/20 0.40
RAB9A P51151 3/20 0.40
MAPK1 P28482 2/20 0.40
KDM4E B2RXH2 1/20 0.40
TP53 P04637 1/20 0.40
HPGD P15428 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C19 P33261 1/20 0.40
THRB P10828 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
SCHEMBL5802977 0.87 XDH (0.43) XDHSMN1; SMN2MAPTLMNAALDH1A1
SCHEMBL3359039 0.86 XDH (0.43) XDHSMN1; SMN2MAPTLMNAALDH1A1
SCHEMBL707380 0.80 SMN1; SMN2 (0.48) SMN1; SMN2MAPTALDH1A1MEN1KMT2A
SCHEMBL6975821 0.80 MAPT (0.52) SMN1; SMN2MAPTLMNAALDH1A1MEN1
SCHEMBL7918929 0.77 HTT (0.37) XDHMAPTLMNAALDH1A1MEN1
SCHEMBL532051 0.75 MAPT (0.49) SMN1; SMN2MAPTLMNAALDH1A1MEN1
SCHEMBL12704884 0.75 MAPT (0.51) SMN1; SMN2MAPTLMNAALDH1A1MEN1
SCHEMBL9035409 0.74 PDK1 (0.56) XDHSMN1; SMN2MAPTLMNAALDH1A1
SCHEMBL1940968 0.74 KMT2A (0.55) SMN1; SMN2MAPTLMNAALDH1A1MEN1
SCHEMBL7682008 0.71 MAPT (0.55) SMN1; SMN2MAPTLMNAALDH1A1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140925-B1 (3,4 DIHYDRO-2H-BENZO[1,4] OXAZINYL-METHYL)- 3-(1H-INDOL-3- YL)-ALKYL -AMINES WYETH CORP (US) 2003-04-23 EP disclosed
US-6313114-B1 ANTIDEPRESSANTS AMERICAN HOME PRODUCTS CORP 2001-11-06 US disclosed
EP-1140925-A1 (3,4 DIHYDRO-2H-BENZO[1,4] OXAZINYL-METHYL)- 3-(1H-INDOL-3- YL)-ALKYL -AMINES AMERICAN HOME PRODUCTS CORPORATION (US) 2001-10-10 EP disclosed
WO-2000040580-A1 3,4-DIHYDRO-2H-BENZO[1,4]OXAZINYL-METHYL[3-(1H-INDOL-3-YL)-ALKYL]-AMINES AMERICAN HOME PRODUCTS CORPORATION (US) 2000-07-13 WO disclosed