SCHEMBL30453739

SCHEMBL30453739

CC(Oc1nc(-c2cccc(C(=O)NC3CCN(C)CC3)c2)cnc1N)c1c(Cl)cccc1Cl

nearest known ligand 0.59

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ATR Q13535 5/20 0.59
MET P08581 4/20 0.53
CHEK2 O96017 1/20 0.53
AXL P30530 1/20 0.47
MERTK Q12866 1/20 0.47
LDHA P00338 2/20 0.46
LDHB P07195 2/20 0.46
ROCK2 O75116 1/20 0.42
PTK2 Q05397 2/20 0.42
NTRK1 P04629 1/20 0.42
NTRK3 Q16288 1/20 0.42
NTRK2 Q16620 1/20 0.42
MAP4K3 Q8IVH8 1/20 0.41
MAP4K4 O95819 2/20 0.41
BMPR1B O00238 1/20 0.40
BMPR1A P36894 1/20 0.40
ACVRL1 P37023 1/20 0.40
ACVR1 Q04771 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
SCHEMBL488743 1.00 ATR (0.59) ATRMETCHEK2AXLMERTK
SCHEMBL488582 0.93 MET (0.61) ATRMETCHEK2MAP4K3BMPR1B
SCHEMBL30452827 0.93 MET (0.61) ATRMETCHEK2MAP4K3BMPR1B
SCHEMBL487858 0.92 MET (0.59) ATRMETCHEK2AXLMERTK
SCHEMBL30452481 0.92 MET (0.59) ATRMETCHEK2AXLMERTK
SCHEMBL30454131 0.90 ATR (0.56) ATRMETCHEK2AXLMERTK
SCHEMBL488250 0.90 ATR (0.56) ATRMETCHEK2AXLMERTK
SCHEMBL30453654 0.86 MET (0.54) ATRMETAXLMERTKBMPR1B
SCHEMBL487905 0.86 MET (0.54) ATRMETAXLMERTKBMPR1B
SCHEMBL489049 0.84 ATR (0.55) ATRMETCHEK2

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
CN-113181362-B Medicament for preventing and/or treating amyotrophic lateral sclerosis 国立大学法人京都大学 2023-06-13 CN disclosed