SCHEMBL11533565

SCHEMBL11533565

CCc1cc(C#N)c(Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 4/20 0.50
KMT2A Q03164 3/20 0.46
MEN1 O00255 2/20 0.46
EPAS1 Q99814 1/20 0.44
GAA P10253 1/20 0.44
MAPT P10636 7/20 0.44
SMN1; SMN2 Q16637 2/20 0.43
PKM P14618 2/20 0.43
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
AKR1B1 P15121 1/20 0.43
AKR1C4 P17516 1/20 0.43
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
AKR1C1 Q04828 1/20 0.43
POLB P06746 1/20 0.43
LMNA P02545 1/20 0.42
ALDH1A1 P00352 1/20 0.42

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
SCHEMBL11533835 0.86 LMNA (0.40) MAPK1KMT2AMEN1EPAS1GAA
SCHEMBL11528799 0.83 AKR1C3 (0.47) MAPK1KMT2AMEN1MAPTSMN1; SMN2
SCHEMBL25101501 0.82 LMNA (0.47) MAPK1KMT2AMEN1EPAS1GAA
SCHEMBL11531797 0.82 LMNA (0.39) MAPK1KMT2AMEN1MAPTSMN1; SMN2
SCHEMBL4835505 0.80 LMNA (0.40) MAPK1KMT2AMEN1GAAMAPT
SCHEMBL11537764 0.78 HTT (0.51) MAPK1KMT2AMEN1GAAMAPT
SCHEMBL4839033 0.73 MAPK1 (0.47) MAPK1KMT2AMEN1EPAS1GAA
SCHEMBL7272347 0.72 MAPK1 (0.52) MAPK1KMT2AMEN1EPAS1GAA
SCHEMBL4842658 0.72 EPAS1 (0.53) MAPK1KMT2AMEN1EPAS1GAA
SCHEMBL6141228 0.72 MAPK1 (0.70) MAPK1KMT2AMEN1EPAS1GAA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4172831-A CENTRAL NERVOUS SYSTEM LILLY INDUSTRIES LIMITED (GB) 1979-10-30 US disclosed
US-4115574-A CNS ACTIVITY LILLY INDUSTRIES LIMITED (GB) 1978-09-19 US disclosed
US-4115568-A CNS ACTIVITY LILLY INDUSTRIES LIMITED (GB) 1978-09-19 US disclosed