SCHEMBL3863772

SCHEMBL3863772

O=C(N[C@@]1(CCBr)NCCc2cc(O)ccc21)C(F)(F)F

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 10/20 0.34
ESR2 Q92731 9/20 0.34
DRD2 P14416 2/20 0.33
DRD4 P21917 1/20 0.33
SOD1 P00441 1/20 0.31
KDM1A O60341 1/20 0.31
ALDH1A1 P00352 2/20 0.31
MAPT P10636 2/20 0.31
RECQL P46063 2/20 0.31
TDP1 Q9NUW8 2/20 0.31
KDM4E B2RXH2 1/20 0.31
CYP3A4 P08684 1/20 0.31
THRB P10828 1/20 0.31
HPGD P15428 1/20 0.31
ALOX12 P18054 1/20 0.31
CASP1 P29466 1/20 0.31
BLM P54132 1/20 0.31
CASP7 P55210 1/20 0.31
HSD17B10 Q99714 1/20 0.31
DRD1 P21728 1/20 0.30

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
SCHEMBL3866020 0.81 ACHE (0.38)
SCHEMBL3867692 0.67 KDM4E (0.35) ALDH1A1TDP1KDM4E
SCHEMBL28313495 0.65 DRD2 (0.40) ESR1ESR2DRD2DRD4ALDH1A1
SCHEMBL8320440 0.65 ALDH1A1 (0.46) ESR1ESR2DRD2DRD4SOD1
SCHEMBL2365631 0.62 DRD2 (0.40) ESR1ESR2DRD2DRD4ALDH1A1
SCHEMBL10915143 0.62 ESR2 (0.41) ESR1ESR2
SCHEMBL326830 0.62 ESR2 (0.46) ESR1ESR2DRD2DRD4ALDH1A1
SCHEMBL31505344 0.62 ESR2 (0.46) ESR1ESR2DRD2DRD4ALDH1A1
Trifluoroacetic Acid SCHEMBL4915477 0.62 DRD2 (0.59) ESR1ESR2DRD2DRD4KDM1A
Trifluoroacetic Acid SCHEMBL7254528 0.60 DRD2 (0.49) ESR1ESR2DRD2DRD4KDM1A

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 ESR1 1074/4885ESR2 1426/4885DRD2 23/4885
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 ESR1 669/4885ESR2 1019/4885DRD2 20/4885
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants ACHE, BACE1, CHRNA6 ESR1 2241/4885ESR2 1335/4885DRD2 49/4885
US-20090149444-A1 Benzylamine analogues HTR4, DRD4, SLC6A4 ESR1 1071/4885ESR2 1564/4885DRD2 10/4885
US-20080255095-A1 Benzylamine analogues NR4A3, NAT1, HRH4 ESR1 780/4885ESR2 955/4885DRD2 50/4885

“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.