SCHEMBL3903609

SCHEMBL3903609

CN(C(=O)OC(C)(C)C)C(CC=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.45

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
AURKA O14965 1/20 0.45
RPS6KB1 P23443 1/20 0.45
MAPT P10636 3/20 0.43
RAB9A P51151 2/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
NPC1 O15118 1/20 0.43
OPRK1 P41145 2/20 0.42
L3MBTL1 Q9Y468 3/20 0.41
MEN1 O00255 1/20 0.41
HPGD P15428 1/20 0.41
KMT2A Q03164 1/20 0.41
ALOX5 P09917 1/20 0.40
CYP26A1 O43174 1/20 0.38
HTT P42858 3/20 0.38
ALDH1A1 P00352 3/20 0.38
NR3C2 P08235 1/20 0.37
LMNA P02545 1/20 0.37
ACP3 P15309 1/20 0.37

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
SCHEMBL6675145 0.83 KMT2A (0.47) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL3873293 0.79 ACHE (0.51)
SCHEMBL7475250 0.77 SLC6A2 (0.40) MEN1KMT2A
SCHEMBL8359763 0.77 SLC6A2 (0.40) MEN1KMT2A
SCHEMBL665633 0.76 AURKA (0.57) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL28468881 0.74 KMT2A (0.45) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL3296353 0.73 PYCR1 (0.51) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL30408958 0.71 SIGMAR1 (0.49) AURKARPS6KB1MAPTRAB9ASMN1; SMN2
SCHEMBL29868333 0.71 ALDH1A1 (0.49) MAPTRAB9ASMN1; SMN2NPC1MEN1
SCHEMBL11092415 0.71 MAPT (0.48) MAPTRAB9ASMN1; SMN2NPC1L3MBTL1

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 AURKA 3360/4885RPS6KB1 2104/4885MAPT 687/4885
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 AURKA 3508/4885RPS6KB1 1999/4885MAPT 413/4885
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants ACHE, BACE1, CHRNA6 AURKA 2003/4885RPS6KB1 1502/4885MAPT 237/4885
US-20090149444-A1 Benzylamine analogues HTR4, DRD4, SLC6A4 AURKA 3529/4885RPS6KB1 2677/4885MAPT 1050/4885
US-20080255095-A1 Benzylamine analogues NR4A3, NAT1, HRH4 AURKA 3313/4885RPS6KB1 2795/4885MAPT 4599/4885

“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.