SCHEMBL445361

SCHEMBL445361

O=[N+]([O-])c1ccc(C(F)(F)C(F)(F)F)c(OCC2CCNCC2)c1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 2/20 0.45
SIGMAR1 Q99720 2/20 0.39
SLC6A2 P23975 3/20 0.37
SLC6A4 P31645 3/20 0.37
HTR3A P46098 1/20 0.37
KCNH2 Q12809 1/20 0.37
CTSS P25774 1/20 0.36
CTSK P43235 1/20 0.36
PIM1 P11309 1/20 0.36
PIM2 Q9P1W9 1/20 0.36
SLC6A3 Q01959 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
CYP2D6 P10635 1/20 0.36
HTT P42858 1/20 0.35
PDE4B Q07343 1/20 0.35
PNMT P11086 3/20 0.34
ADRA2A P08913 1/20 0.34

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
SCHEMBL6230486 0.92 ACHE (0.44) CYP19A1SIGMAR1CTSSCTSK
SCHEMBL1655800 0.84 ACHE (0.48) CYP19A1SIGMAR1
SCHEMBL4967708 0.82 CHRNB4 (0.43) CYP19A1
SCHEMBL4365460 0.82 CHRNB4 (0.43) CYP19A1
SCHEMBL4367286 0.82 CHRNB4 (0.43) CYP19A1
SCHEMBL449803 0.81 HRH3 (0.51) CYP19A1SIGMAR1TDP1
SCHEMBL4363522 0.81 CYP19A1 (0.48) CYP19A1SIGMAR1SLC6A2SLC6A4HTR3A
SCHEMBL13419634 0.81 S1PR4 (0.49) CYP19A1SIGMAR1SLC6A2SLC6A4HTR3A
SCHEMBL445316 0.80 PRMT5 (0.45) CYP19A1TDP1HTTPNMTADRA2A
SCHEMBL445317 0.80 PRMT5 (0.45) CYP19A1TDP1HTTPNMTADRA2A

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 48 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8642624-B2 Substituted alkylamine derivatives and methods of use AMGEN INC. (US) 2014-02-04 US disclosed
US-20130273004-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC (US) 2013-10-17 US disclosed
EP-1537084-B1 SUBSTITUTED 2-ALKYLAMINE NICOTINIC AMIDE DERIVATIVES AND USE THERE OF AMGEN INC (US) 2013-08-21 EP disclosed
US-8247430-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2012-08-21 US disclosed
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2012-03-15 US disclosed
US-8058445-B2 Substituted pyridinecarboxamides for the treatment of cancer AMGEN INC. (US) 2011-11-15 US disclosed
EP-2311829-A1 Substituted alkylamine derivatives and methods of use Amgen Inc. (US) 2011-04-20 EP disclosed
US-7687643-B2 Process for preparing 3,3-dimethylindolines AMGEN INC. (US) 2010-03-30 US disclosed
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2009-06-04 US disclosed
US-7514564-B2 Substituted amine derivatives and methods of use AMGEN INC. (US) 2009-04-07 US disclosed
EP-1358184-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE Amgen Inc. (US) 2003-11-05 EP disclosed
EP-1358161-A2 N-PYRIDYL CARBOXAMIDE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM Amgen Inc. (US) 2003-11-05 EP disclosed
US-20030203922-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-30 US disclosed
US-20030195230-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-16 US disclosed
US-20030134836-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2003-07-17 US disclosed
US-20030125339-A1 Substituted alkylamine derivatives and methods of use AMGEN INC. 2003-07-03 US disclosed
US-20020147198-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2002-10-10 US disclosed
WO-2002068406-A2 SUBSTITUTED AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF ANGIOGENESIS AMGEN INC. (US) 2002-09-06 WO disclosed
WO-2002066470-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2002-08-29 WO disclosed
WO-2002055501-A2 N-PYRIDYL CARBOXAMIDE DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AMGEN INC (US) 2002-07-18 WO 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-20030125339-A1 Substituted alkylamine derivatives and methods of use AADAC, NAT1, PIGO CYP19A1 128/4885SIGMAR1 2111/4885SLC6A2 563/4885
US-20130273004-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO CYP19A1 139/4885SIGMAR1 1841/4885SLC6A2 646/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR CYP19A1 45/4885SIGMAR1 2397/4885SLC6A2 584/4885
US-20030203922-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 CYP19A1 66/4885SIGMAR1 1803/4885SLC6A2 50/4885
US-20020147198-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR CYP19A1 45/4885SIGMAR1 2397/4885SLC6A2 584/4885
US-20030195230-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 CYP19A1 66/4885SIGMAR1 1803/4885SLC6A2 50/4885
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO CYP19A1 139/4885SIGMAR1 1841/4885SLC6A2 646/4885
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use FLT1, FLT4, NAT1 CYP19A1 27/4885SIGMAR1 757/4885SLC6A2 314/4885

“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.