SCHEMBL3742486

SCHEMBL3742486

COc1ccc(CC(C)[C]=O)cc1

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC6A4 P31645 1/20 0.58
LDHA P00338 1/20 0.55
CYP1A2 P05177 1/20 0.50
CYP2D6 P10635 1/20 0.50
CYP2C19 P33261 1/20 0.50
ACACB O00763 2/20 0.48
IDO1 P14902 2/20 0.45
POLB P06746 1/20 0.44
L3MBTL1 Q9Y468 1/20 0.43
CMA1 P23946 1/20 0.43
ALDH1A1 P00352 1/20 0.42
PPARG P37231 1/20 0.42
PPARA Q07869 1/20 0.42
AGXT P21549 1/20 0.42

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
SCHEMBL8693993 0.82 LDHA (0.56) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL10621475 0.81 SLC6A4 (0.58) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL27728856 0.79 CYP1A2 (0.53) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL2265778 0.79 SLC6A4 (0.61) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL7294911 0.79 SLC6A4 (0.61) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL2265781 0.79 SLC6A4 (0.61) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL7745855 0.79 TAAR1 (0.65) CYP1A2IDO1CMA1AGXT
SCHEMBL11043646 0.78 SLC6A4 (0.55) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL16383175 0.77 SLC6A4 (0.69) SLC6A4LDHACYP1A2CYP2D6CYP2C19
SCHEMBL104850 0.77 SLC6A4 (0.69) SLC6A4LDHACYP1A2CYP2D6CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7829580-B2 Cyclic amine derivative having heteroaryl ring SANKYO COMPANY, LTD. (JP) 2010-11-09 US disclosed
US-20090306059-A1 CYCLIC AMINE DERIVATIVE HAVING SUBSTITUTED ALKYL GROUP DAIICHI SANKYO COMPANY, LIMITED (JP) 2009-12-10 US disclosed
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-1889835-A1 CYCLIC AMINE DERIVATIVE HAVING SUBSTITUTED ALKYL GROUP Daiichi Sankyo Company, Limited (JP) 2008-02-20 EP disclosed
EP-1206937-B1 NITROIMIDAZOLE EXTERNAL PREPARATIONS FOR THE TREATMENT OF ATOPIC DERMATITIS SHOEI CO LTD (JP) 2008-01-23 EP 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-20060270706-A1 Cyclic amine derivative having heteroaryl ring SANKYO COMPANY, LTD. (JP) 2006-11-30 US disclosed
EP-1695962-A1 CYCLIC AMINE DERIVATIVE HAVING HETEROARYL RING Sankyo Company, Limited (JP) 2006-08-30 EP 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
US-20030092754-A1 External preparation for skin diseases containing nitroimidazole SHOEI CO., LTD. (JP) 2003-05-15 US disclosed
EP-1206937-A1 NITROIMIDAZOLE EXTERNAL PREPARATIONS FOR DERMATOSIS SHOEI CO., LTD. (JP) 2002-05-22 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 (8 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-20060270706-A1 Cyclic amine derivative having heteroaryl ring F12, F2, H1-3 SLC6A4 2664/4885LDHA 4560/4885CYP1A2 105/4885
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 SLC6A4 2/4885LDHA 2140/4885CYP1A2 1113/4885
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 SLC6A4 1/4885LDHA 1875/4885CYP1A2 1274/4885
US-20040067981-A1 Acetylcholinesterase inhibitor; Alzheimer's diseases, Hubtington disease, antidepressants ACHE, BACE1, CHRNA6 SLC6A4 25/4885LDHA 578/4885CYP1A2 861/4885
US-20030092754-A1 External preparation for skin diseases containing nitroimidazole IL4I1, NSD1, CUTA SLC6A4 3900/4885LDHA 1673/4885CYP1A2 454/4885
US-20090149444-A1 Benzylamine analogues HTR4, DRD4, SLC6A4 SLC6A4 3/4885LDHA 1636/4885CYP1A2 710/4885
US-20080255095-A1 Benzylamine analogues NR4A3, NAT1, HRH4 SLC6A4 38/4885LDHA 4587/4885CYP1A2 348/4885
US-20090306059-A1 CYCLIC AMINE DERIVATIVE HAVING SUBSTITUTED ALKYL GROUP CBR3, CNR1, C3AR1 SLC6A4 775/4885LDHA 2389/4885CYP1A2 295/4885

“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.