SCHEMBL9733343

SCHEMBL9733343

O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])c(CCCI)c2)cc1CCCI

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.39
HTT P42858 1/20 0.39
MAPT P10636 4/20 0.38
LMNA P02545 1/20 0.38
TDP1 Q9NUW8 1/20 0.36
TSHR P16473 1/20 0.34
PTPN1 P18031 1/20 0.34
HSPB1 P04792 2/20 0.33
APP P05067 2/20 0.33
MEN1 O00255 1/20 0.33
KMT2A Q03164 1/20 0.33
MAOB P27338 1/20 0.33
POLB P06746 1/20 0.33
PDE7A Q13946 1/20 0.33
KDM4E B2RXH2 1/20 0.33

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
SCHEMBL6297319 0.84 ALDH1A1 (0.41) ALDH1A1HTTMAPTLMNATDP1
SCHEMBL66583 0.75 MAPT (0.46) ALDH1A1HTTMAPTLMNATDP1
SCHEMBL67179 0.75 MAPT (0.46) ALDH1A1HTTMAPTLMNATDP1
SCHEMBL69085 0.75 MAPT (0.46) ALDH1A1HTTMAPTLMNAMEN1
SCHEMBL5051522 0.73 ALDH1A1 (0.50) ALDH1A1HTTMAPTLMNAPTPN1
SCHEMBL16316322 0.72 MEN1 (0.44) ALDH1A1HTTMAPTLMNATDP1
SCHEMBL4543292 0.72 ALDH1A1 (0.64) ALDH1A1HTTMAPTLMNATDP1
SCHEMBL15541597 0.71 MEN1 (0.43) ALDH1A1MAPTLMNATDP1TSHR
SCHEMBL2073308 0.71 ALDH1A1 (0.56) ALDH1A1MAPTLMNATDP1TSHR
SCHEMBL2075313 0.71 KDM4E (0.47) ALDH1A1TDP1TSHRAPPMEN1

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
US-5104892-A N-heteroalkyl substitutes 1-aryloxy-2-propanolamine AMERICAN HOME PRODUCTS CORPORATION (US) 1992-04-14 US disclosed
WO-1991009023-A1 N-HETEROARALKYL-SUBSTITUTED 1-ARYLOXY-2-PROPANOLAMINE AND PROPYLAMINE DERIVATIVES POSSESSING CLASS III ANTIARRHYTHMIC ACTIVITY AMERICAN HOME PRODUCTS CORPORATION (US) 1991-06-27 WO disclosed