SCHEMBL11512545

SCHEMBL11512545

CC(C)(C)C(=O)C(Br)Oc1ccccc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.56
HTT P42858 1/20 0.56
TDP1 Q9NUW8 1/20 0.49
KMT2A Q03164 2/20 0.48
L3MBTL1 Q9Y468 2/20 0.44
RAB9A P51151 3/20 0.44
NPC1 O15118 2/20 0.44
HPGD P15428 2/20 0.44
RECQL P46063 1/20 0.44
GAA P10253 1/20 0.44
NPSR1 Q6W5P4 1/20 0.43
MEN1 O00255 1/20 0.43
GBA1 P04062 1/20 0.42
MAPK1 P28482 1/20 0.42
CYP1A2 P05177 1/20 0.42
KDM4E B2RXH2 1/20 0.42
POLB P06746 1/20 0.41
PDK1 Q15118 1/20 0.40
PDK2 Q15119 1/20 0.40
PDK3 Q15120 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
SCHEMBL11511178 0.77 TSHR (0.42) ALDH1A1TDP1KMT2AL3MBTL1RAB9A
SCHEMBL27829640 0.77 ALDH1A1 (0.59) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL28008005 0.74 ALDH1A1 (0.63) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL11513529 0.74 MAPT (0.50) ALDH1A1HTTKMT2ARAB9ANPC1
SCHEMBL3043522 0.73 ALDH1A1 (0.59) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL27952716 0.73 ALDH1A1 (0.63) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL1342303 0.73 ALDH1A1 (0.63) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL7221265 0.73 KMT2A (0.58) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL6561226 0.72 ALDH1A1 (0.53) ALDH1A1HTTTDP1KMT2AL3MBTL1
SCHEMBL27964357 0.72 ALDH1A1 (0.53) ALDH1A1HTTTDP1KMT2AL3MBTL1

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-4147791-A 1-Substituted-1,2,4-triazole fungicidal compositions and methods for combatting fungi that infect or attack plants BAYER AKTIENGESELLSCHAFT (DE) 1979-04-03 US disclosed
US-4048318-A 1-Substituted-1,2,4-triazole fungicides BAYER AKTIENGESELLSCHAFT (DT) 1977-09-13 US disclosed