SCHEMBL3869623

SCHEMBL3869623

COCOc1cc(O)ccc1C(CC(=O)O)NC(=O)OC(C)(C)C

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
BACE1 P56817 1/20 0.39
CTSS P25774 1/20 0.38
CTSK P43235 1/20 0.38
KLK5 Q9Y337 1/20 0.35
MAP1LC3B Q9GZQ8 1/20 0.34
MAP1LC3A Q9H492 1/20 0.34
AAK1 Q2M2I8 3/20 0.34
NQO2 P16083 1/20 0.34
PPARA Q07869 1/20 0.34
CTSA P10619 1/20 0.34
SIRT5 Q9NXA8 1/20 0.34
ATM Q13315 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
POLB P06746 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
SCHEMBL3869620 1.00 BACE1 (0.39) BACE1CTSSCTSKKLK5MAP1LC3B
SCHEMBL3867460 0.83 ALDH1A1 (0.34) PPARAPOLB
SCHEMBL3867464 0.83 ALDH1A1 (0.34) PPARAPOLB
SCHEMBL23216984 0.81 AAK1 (0.36) AAK1CTSA
SCHEMBL29854015 0.81 AAK1 (0.36) AAK1CTSA
SCHEMBL1553332 0.77 GPR88 (0.40) BACE1CTSSCTSKMAP1LC3BMAP1LC3A
SCHEMBL27603568 0.77 CTSA (0.51) CTSAPOLB
SCHEMBL4883355 0.77 CTSA (0.51) CTSAPOLB
SCHEMBL8615780 0.76 CTSK (0.39) CTSSCTSKATM
SCHEMBL13118109 0.75 CTSS (0.48) CTSSCTSKPPARAATMSMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090149444-A1 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-06-11 US disclosed
US-7514475-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-04-07 US disclosed
US-7504437-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-03-17 US disclosed
US-7504393-B2 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2009-03-17 US disclosed
US-20080255095-A1 Benzylamine analogues BTG INTERNATIONAL LIMITED (GB) 2008-10-16 US disclosed
EP-1362844-B1 BENZYLAMINE ANALOGUE BTG INT LTD (GB) 2007-12-05 EP disclosed
US-20070037795-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders BTG INTERNATIONAL LIMITED (GB) 2007-02-15 US disclosed
US-20070037793-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders BTG INTERNATIONAL LIMITED (GB) 2007-02-15 US disclosed
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants SANKYO COMPANY, LIMITED (JP) 2004-04-08 US disclosed
EP-1362844-A1 BENZYLAMINE ANALOGUE Sankyo Company, Limited (JP) 2003-11-19 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (5 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070037793-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders CHRNA4, SLC6A4, DRD4 BACE1 79/4885CTSS 771/4885CTSK 2518/4885
US-20070037795-A1 2-methyl-1-[2-(4-nitrophenoxy)-ethyl]-1,2,3,4-tetrahydroisoquinolin-6-yl dimethylcarbamate; Acetylcholinesterase inhibitors; selective serotonin reuptake inhibitory; Alzheimer's disease, depression, Huntington's chorea, Pick's disease, tardive dyskinesia, compulsive disorders or panic disorders SLC6A4, SLC6A3, HTR4 BACE1 61/4885CTSS 456/4885CTSK 1793/4885
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants ACHE, BACE1, CHRNA6 BACE1 2/4885CTSS 824/4885CTSK 2096/4885
US-20090149444-A1 Benzylamine analogues HTR4, DRD4, SLC6A4 BACE1 60/4885CTSS 566/4885CTSK 2077/4885
US-20080255095-A1 Benzylamine analogues NR4A3, NAT1, HRH4 BACE1 2169/4885CTSS 4716/4885CTSK 4685/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.