SCHEMBL20177613

SCHEMBL20177613

COc1ccc(COC(=O)N[C@@H]2C3=NOCCN3C[C@H]2c2c(F)cc(Br)cc2F)cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
FPR2 P25090 3/20 0.58
PKM P14618 1/20 0.40
HTT P42858 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
ALDH1A1 P00352 2/20 0.35
GRIN2B Q13224 1/20 0.35
CYP3A4 P08684 2/20 0.34
HTR2A P28223 1/20 0.34
FPR1 P21462 1/20 0.34
LMNA P02545 1/20 0.34
MAPT P10636 4/20 0.33
HDAC3 O15379 1/20 0.33
HDAC4 P56524 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC7 Q8WUI4 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC10 Q969S8 1/20 0.33
HDAC11 Q96DB2 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33

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
SCHEMBL20177654 0.93 FPR2 (0.62) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177559 0.92 FPR2 (0.58) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177886 0.91 FPR2 (0.50) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177685 0.90 FPR2 (0.59) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177520 0.88 FPR2 (0.64) FPR2FPR1LMNAMAPT
SCHEMBL20177944 0.85 FPR2 (0.50) FPR2PKMHTTSMN1; SMN2HTR2A
SCHEMBL20177719 0.85 FPR2 (0.50) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177925 0.82 FPR2 (0.46) FPR2PKMHTTSMN1; SMN2ALDH1A1
SCHEMBL20177489 0.79 FPR2 (0.44) FPR2PKMHTTSMN1; SMN2LMNA
SCHEMBL18264295 0.79 FPR2 (0.75) FPR2FPR1

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
WO-2018092916-A1 NITROGEN-CONTAINING POLYCYCLIC HETEROCYCLIC DERIVATIVE 宇部興産株式会社 2018-05-24 WO disclosed