SCHEMBL5202826

SCHEMBL5202826

CC(=O)Nc1c(C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]

nearest known ligand 0.67

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.49
MAPT P10636 3/20 0.49
KDM4E B2RXH2 1/20 0.49
CYP1A2 P05177 1/20 0.44
HTT P42858 2/20 0.42
ALDH1A1 P00352 4/20 0.42
HPGD P15428 2/20 0.42
NPSR1 Q6W5P4 2/20 0.42
LMNA P02545 2/20 0.42
POLB P06746 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
GALR2 O43603 1/20 0.42
MITF O75030 1/20 0.42
HSP90AA1 P07900 1/20 0.42
XBP1 P17861 1/20 0.42
CCR6 P51684 1/20 0.42
KMT2A Q03164 3/20 0.40
RECQL P46063 1/20 0.40
TSHR P16473 1/20 0.40
TDP1 Q9NUW8 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
SCHEMBL5203453 0.88 GAA (0.56) GAAMAPTKDM4ECYP1A2HTT
SCHEMBL6582170 0.82 MAPT (0.45) GAAMAPTKDM4EHTTALDH1A1
SCHEMBL3600720 0.81 KDM4E (0.45) GAAMAPTKDM4ECYP1A2HTT
SCHEMBL27261812 0.80 CYP1A2 (0.42) GAAMAPTKDM4ECYP1A2HTT
SCHEMBL31569422 0.78 MAPT (0.43) GAAMAPTKDM4EHTTALDH1A1
SCHEMBL3635385 0.78 ALDH1A1 (0.65) GAAMAPTKDM4ECYP1A2HTT
SCHEMBL21608252 0.77 MAPT (0.42) GAAMAPTKDM4EHTTALDH1A1
SCHEMBL3635793 0.77 ALDH1A1 (0.47) GAAMAPTKDM4ECYP1A2HTT
SCHEMBL6488967 0.76 ALDH1A1 (0.49) GAAMAPTKDM4EHTTALDH1A1
SCHEMBL1285514 0.76 MAPT (0.56) GAAMAPTKDM4EHTTALDH1A1

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-0887346-B1 N-Phenyl-alkylsulfonamide derivatives, their preparation and their use as alpha1A/1L adrenoceptor agonists HOFFMANN LA ROCHE (CH) 2007-12-12 EP disclosed
US-6057349-A ALPHA.SUB.1A/1L AGONISTS USED IN THE TREATMENT OF VARIOUS DISEASE STATES SUCH AS URINARY INCONTINENCE, NASAL CONGESTION, PRIAPISM, DEPRESSION, ANXIETY, DEMENTIA, SENILITY, ALZHEIMER'S, DEFICIENCIES IN ATTENTIVENESS AND COGNITION, AND F. HOFFMAN LA ROCHE AG (CH) 2000-05-02 US disclosed
US-5952362-A INHIBITOR OF GLYCOGEN PHOSPHORYLASE ENZYMETIC ACTIVITY AND GLUCOSE ACITIVITY SYNTEX (U.S.A) INC. (US) 1999-09-14 US disclosed
EP-0887346-A2 Phenyl-and aminophenyl-alkylsulfonamide and urea derivatives, their preparation and their use as alpha1A/1L adrenoceptor agonists F. HOFFMANN-LA ROCHE AG (CH) 1998-12-30 EP disclosed