SCHEMBL3900532

SCHEMBL3900532

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

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F10 P00742 2/20 0.47
AAK1 Q2M2I8 2/20 0.46
PIN1 Q13526 1/20 0.42
CTSS P25774 6/20 0.42
CTSK P43235 5/20 0.42
GPR34 Q9UPC5 1/20 0.41
HDAC3 O15379 1/20 0.41
HDAC4 P56524 1/20 0.41
HDAC1 Q13547 1/20 0.41
HDAC7 Q8WUI4 1/20 0.41
HDAC2 Q92769 1/20 0.41
HDAC10 Q969S8 1/20 0.41
HDAC11 Q96DB2 1/20 0.41
HDAC8 Q9BY41 1/20 0.41
HDAC6 Q9UBN7 1/20 0.41
HDAC9 Q9UKV0 1/20 0.41
HDAC5 Q9UQL6 1/20 0.41
CTSB P07858 3/20 0.41
MME P08473 1/20 0.41
FFAR1 O14842 1/20 0.41

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
SCHEMBL3895709 1.00 F10 (0.47) F10AAK1PIN1CTSSCTSK
SCHEMBL3911676 0.90 AAK1 (0.44) AAK1CTSSCTSKGPR34HDAC3
SCHEMBL3909952 0.90 AAK1 (0.44) AAK1CTSSCTSKGPR34HDAC3
SCHEMBL3900359 0.88 ATM (0.53) CTSSCTSKGPR34HDAC3HDAC4
SCHEMBL17492189 0.85 PTPN1 (0.49) CTSSCTSKGPR34CTSBCTSL
SCHEMBL17492191 0.85 PTPN1 (0.49) CTSSCTSKGPR34CTSBCTSL
SCHEMBL18428084 0.84 F10 (0.49) F10AAK1HDAC3HDAC4HDAC1
SCHEMBL28517888 0.84 F10 (0.49) F10AAK1HDAC3HDAC4HDAC1
SCHEMBL17492210 0.82 CTSS (0.44) CTSSCTSKGPR34CTSBCTSL
SCHEMBL17492209 0.82 CTSS (0.44) CTSSCTSKGPR34CTSBCTSL

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
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
EP-0976722-A1 BENZAMIDINE DERIVATIVES Ajinomoto Co., Inc. (JP) 2000-02-02 EP disclosed