SCHEMBL7704925

SCHEMBL7704925

CCOC(=O)C(CC)Oc1ccc2c(c1[N+](=O)[O-])CCC2

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
PPARA Q07869 1/20 0.38
MAPT P10636 4/20 0.36
KDM4E B2RXH2 1/20 0.36
NLRP3 Q96P20 6/20 0.36
AR P10275 1/20 0.35
CYP1A2 P05177 3/20 0.35
CYP2C19 P33261 3/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2C9 P11712 1/20 0.35
ALDH1A1 P00352 2/20 0.34
POLB P06746 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
NPC1 O15118 1/20 0.33
CASP3 P42574 1/20 0.33
RAB9A P51151 1/20 0.33
ATM Q13315 1/20 0.33
SENP8 Q96LD8 1/20 0.33
SENP7 Q9BQF6 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
SCHEMBL7713466 0.98 MEN1 (0.40) MEN1KMT2APPARAMAPTKDM4E
SCHEMBL7000166 0.87 ALDH1A1 (0.42) MEN1KMT2AMAPTKDM4ENLRP3
SCHEMBL6994414 0.85 ALDH1A1 (0.44) MEN1KMT2AMAPTKDM4ECYP1A2
SCHEMBL7704908 0.78 ALDH1A1 (0.39) MEN1KMT2APPARAMAPTNLRP3
SCHEMBL9163910 0.78 MAPT (0.40) MEN1KMT2AMAPTKDM4ECYP1A2
SCHEMBL7710377 0.77 ALDH1A1 (0.47) MEN1KMT2AMAPTKDM4ENLRP3
SCHEMBL10682873 0.75 MAPT (0.35) MEN1KMT2APPARAMAPTKDM4E
SCHEMBL7708269 0.75 ALDH1A1 (0.39) MEN1KMT2APPARAMAPTKDM4E
SCHEMBL9165831 0.75 PDK1 (0.37) MEN1KMT2AMAPTKDM4ECYP1A2
SCHEMBL6999622 0.73 ALDH1A1 (0.38) MEN1KMT2AMAPTKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6365736-B1 TREATMENT OF NERVOUS SYSTEM DISORDERS, CARDIOVASCULAR DISORDERS AND FOR ACTIVITY AS NO-SYNTHASES (NOS) INHIBITORS. SCHERING AKTIENGESELLSCHAFT (DE) 2002-04-02 US disclosed