SCHEMBL8554026

SCHEMBL8554026

N=C(N)NCCc1ccc(OCCC2Oc3cc([N+](=O)[O-])ccc3N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 2/20 0.41
ALDH1A1 P00352 6/20 0.39
MAPT P10636 5/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
TP53 P04637 1/20 0.39
CYP1A2 P05177 1/20 0.39
ALOX15 P16050 1/20 0.39
MAPK1 P28482 1/20 0.39
RECQL P46063 1/20 0.39
CACNA1C Q13936 1/20 0.39
RAB9A P51151 1/20 0.36
LMNA P02545 1/20 0.35
NPSR1 Q6W5P4 1/20 0.34

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
SCHEMBL8604248 0.94 ALDH1A1 (0.38) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL8556736 0.94 SIRT2 (0.41) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL8551402 0.93 MEN1 (0.39) KCNH2ALDH1A1MAPTMEN1KMT2A
Hydrochloric Acid SCHEMBL8602861 0.92 MEN1 (0.39) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL7470321 0.91 NPFFR1 (0.36) KCNH2ALDH1A1MAPTMEN1KMT2A
Hydrochloric Acid SCHEMBL7462740 0.91 NPFFR1 (0.36) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL8603252 0.90 ALDH1A1 (0.41) ALDH1A1MAPTMEN1KMT2AMAPK1
SCHEMBL8555600 0.89 SIRT2 (0.43) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL7471326 0.88 MEN1 (0.39) KCNH2ALDH1A1MAPTMEN1KMT2A
SCHEMBL8605543 0.87 NPFFR1 (0.36) KCNH2ALDH1A1MAPTMEN1KMT2A

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
US-5854242-A Benzoxazine antimicrobial agents ORTHO PHARMACEUTICAL CORPORATION (US) 1998-12-29 US disclosed
EP-0869949-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1998-10-14 EP disclosed
US-5696117-A BACTERICIDE ORTHO PHARMACEUTICAL CORPORATION (US) 1997-12-09 US disclosed
WO-1997017333-A1 BENZOXAZINE ANTIMICROBIAL AGENTS ORTHO PHARMACEUTICAL CORPORATION (US) 1997-05-15 WO disclosed