SCHEMBL100933

SCHEMBL100933

COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)O)c2)c(Br)cc1CO

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.46
HPGD P15428 3/20 0.46
RAB9A P51151 2/20 0.43
NPC1 O15118 2/20 0.43
LTB4R Q15722 1/20 0.42
TRPV1 Q8NER1 1/20 0.41
ALDH1A1 P00352 1/20 0.41
LMNA P02545 1/20 0.41
HTT P42858 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
MAPT P10636 2/20 0.39
HDAC1 Q13547 1/20 0.39
MMP2 P08253 2/20 0.39
MMP3 P08254 1/20 0.39
GAA P10253 1/20 0.39
SOAT1 P35610 2/20 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
SCHEMBL101634 0.89 POLB (0.46) POLBHPGDRAB9ANPC1LTB4R
SCHEMBL99659 0.87 POLB (0.40) POLBHPGDRAB9ANPC1LTB4R
SCHEMBL99703 0.86 NPC1 (0.58) POLBHPGDRAB9ANPC1LTB4R
SCHEMBL663559 0.84 CHRM3 (0.50)
SCHEMBL98803 0.84 POLB (0.50) POLBHPGDRAB9ANPC1LTB4R
Iodide SCHEMBL100467 0.84 CHRM3 (0.40) POLBHPGDMAPTMMP2MMP3
SCHEMBL100422 0.83 HPGD (0.51) POLBHPGDRAB9ANPC1LTB4R
SCHEMBL101215 0.83 NPC1 (0.47) RAB9ANPC1LMNAL3MBTL1MEN1
SCHEMBL99091 0.81 RAB9A (0.51) HPGDRAB9ANPC1LTB4RALDH1A1
SCHEMBL99878 0.80 KDM4E (0.43) POLBHPGDRAB9ANPC1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2426121-A1 QUATERNARY AMMONIUM SALT COMPOUND Teijin Pharma Limited (JP) 2012-03-07 EP claimed