SCHEMBL1114369

SCHEMBL1114369

CCC(C)Nc1c(C(=O)O)ccc(Sc2ccccc2)c1[N+](=O)[O-]

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.44
MAPT P10636 5/20 0.41
HCAR3 P49019 1/20 0.40
GAA P10253 2/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
ALDH1A1 P00352 3/20 0.40
L3MBTL1 Q9Y468 2/20 0.40
CYP1A2 P05177 1/20 0.40
CYP3A4 P08684 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
POLB P06746 2/20 0.38
BCL2L1 Q07817 1/20 0.38
CA2 P00918 1/20 0.37
CA4 P22748 1/20 0.37
KDM4E B2RXH2 2/20 0.37
ASPH Q12797 1/20 0.37
KDM8 Q8N371 1/20 0.37

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
SCHEMBL1114262 0.81 CA2 (0.40) HTTMAPTGAAALDH1A1L3MBTL1
SCHEMBL4215302 0.69 HTT (0.42) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL8433529 0.67 L3MBTL1 (0.39) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL7920060 0.66 PDE7A (0.60) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL4707544 0.65 PDE7A (0.48) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL10889559 0.64 ALDH1A1 (0.69) HCAR3GAASMN1; SMN2ALDH1A1L3MBTL1
SCHEMBL27830765 0.64 TSHR (0.50) HTTMAPTGAAALDH1A1CYP1A2
SCHEMBL10951675 0.63 DTYMK (0.39) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL4603436 0.63 MAPT (0.57) HTTMAPTGAASMN1; SMN2ALDH1A1
SCHEMBL1901606 0.63 CLCN2 (0.53) HCAR3SMN1; SMN2ALDH1A1CYP1A2CYP3A4

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
EP-2279174-A2 ARYLSULFONAMIDE COMPOUNDS, COMPOSITIONS AND METHODS OF USE Genentech, Inc. (US) 2011-02-02 EP disclosed
WO-2009143246-A2 ARYLSULFONAMIDE COMPOUNDS, COMPOSITIONS AND METHODS OF USE GENENTECH, INC. (US) 2009-11-26 WO disclosed