SCHEMBL3900359

SCHEMBL3900359

CC(C)(C)OC(=O)N[C@@H](COc1cccc(C#N)c1)Cc1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATM Q13315 1/20 0.53
CTSS P25774 9/20 0.51
CTSK P43235 7/20 0.51
CTSB P07858 4/20 0.51
CTSL P07711 2/20 0.51
GPR34 Q9UPC5 1/20 0.51
APP P05067 3/20 0.47
PTPN1 P18031 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.46
HDAC3 O15379 1/20 0.46
HDAC4 P56524 1/20 0.46
HDAC1 Q13547 1/20 0.46
HDAC7 Q8WUI4 1/20 0.46
HDAC2 Q92769 1/20 0.46
HDAC10 Q969S8 1/20 0.46
HDAC11 Q96DB2 1/20 0.46
HDAC8 Q9BY41 1/20 0.46
HDAC6 Q9UBN7 1/20 0.46
HDAC9 Q9UKV0 1/20 0.46
HDAC5 Q9UQL6 1/20 0.46

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
SCHEMBL30639552 0.88 ATM (0.65) ATMCTSSCTSKCTSBCTSL
SCHEMBL3900532 0.88 F10 (0.47) CTSSCTSKCTSBCTSLGPR34
SCHEMBL3895709 0.88 F10 (0.47) CTSSCTSKCTSBCTSLGPR34
SCHEMBL6164289 0.86 CTSS (0.45) ATMCTSSCTSKCTSBCTSL
SCHEMBL3904538 0.86 GPR34 (0.57) GPR34SMN1; SMN2
SCHEMBL3909952 0.86 AAK1 (0.44) CTSSCTSKCTSBGPR34SMN1; SMN2
SCHEMBL3911676 0.86 AAK1 (0.44) CTSSCTSKCTSBGPR34SMN1; SMN2
SCHEMBL6854832 0.84 ATM (0.56) ATMCTSSCTSKCTSBCTSL
SCHEMBL17492189 0.83 PTPN1 (0.49) CTSSCTSKCTSBCTSLGPR34
SCHEMBL17492191 0.83 PTPN1 (0.49) CTSSCTSKCTSBCTSLGPR34

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0976722-B1 BENZAMIDINE DERIVATIVES AJINOMOTO KK (JP) 2009-03-11 EP disclosed
US-7396844-B1 Benzamidine derivatives AJINOMOTO CO., INC. (JP) 2008-07-08 US disclosed