SCHEMBL11528849

SCHEMBL11528849

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

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.45
ALDH1A1 P00352 2/20 0.43
KCNMA1 Q12791 1/20 0.43
GRIN2C Q14957 1/20 0.42
MAPT P10636 6/20 0.42
HCAR3 P49019 4/20 0.42
AKR1C3 P42330 3/20 0.42
AKR1C2 P52895 3/20 0.42
MAPK1 P28482 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MEN1 O00255 2/20 0.40
LMNA P02545 2/20 0.40
GAA P10253 1/20 0.40
HPGD P15428 1/20 0.40
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
HTT P42858 1/20 0.39

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
SCHEMBL11530416 0.87 ALDH1A1 (0.50) KMT2AALDH1A1MAPTMAPK1TDP1
SCHEMBL11529838 0.85 AKR1C3 (0.53) KMT2AALDH1A1GRIN2CMAPTHCAR3
SCHEMBL11533835 0.80 LMNA (0.40) KMT2AALDH1A1KCNMA1MAPTMAPK1
SCHEMBL11532438 0.79 ALDH1A1 (0.52) KMT2AALDH1A1MAPTMAPK1TDP1
SCHEMBL11530537 0.77 ALDH1A1 (0.43) KMT2AALDH1A1KCNMA1MAPTHCAR3
SCHEMBL11532019 0.77 KMT2A (0.44) KMT2AALDH1A1KCNMA1MAPTAKR1C3
SCHEMBL11530571 0.77 ALDH1A1 (0.54) KMT2AALDH1A1MAPTTDP1MEN1
SCHEMBL11532884 0.76 AKR1C3 (0.53) KMT2AALDH1A1KCNMA1MAPTAKR1C3
SCHEMBL11535384 0.75 ALDH1A1 (0.56) KMT2AALDH1A1MAPTMAPK1TDP1
SCHEMBL11530538 0.74 ALDH1A1 (0.50) KMT2AALDH1A1MAPTTDP1MEN1

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-4115568-A CNS ACTIVITY LILLY INDUSTRIES LIMITED (GB) 1978-09-19 US disclosed
US-4115574-A CNS ACTIVITY LILLY INDUSTRIES LIMITED (GB) 1978-09-19 US disclosed