SCHEMBL449803

SCHEMBL449803

CC(C)N1CCC(COc2cc([N+](=O)[O-])ccc2C(F)(F)C(F)(F)F)CC1

nearest known ligand 0.51

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 10/20 0.51
CYP19A1 P11511 2/20 0.44
SIGMAR1 Q99720 2/20 0.42
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
F2 P00734 1/20 0.37
ACHE P22303 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
SCHEMBL6894213 0.91 HRH3 (0.44) HRH3CYP19A1SIGMAR1KDM4EALDH1A1
SCHEMBL1655800 0.88 ACHE (0.48) HRH3CYP19A1SIGMAR1F2ACHE
SCHEMBL6230486 0.83 ACHE (0.44) HRH3CYP19A1SIGMAR1F2ACHE
SCHEMBL444846 0.83 HRH3 (0.41) HRH3
SCHEMBL4367645 0.83 HRH3 (0.52) HRH3CYP19A1SIGMAR1KDM4EALDH1A1
SCHEMBL445361 0.81 CYP19A1 (0.45) CYP19A1SIGMAR1TDP1
SCHEMBL450240 0.81 ALDH1A1 (0.47) CYP19A1KDM4EALDH1A1F2
SCHEMBL4375014 0.78 CHRNB4 (0.61)
SCHEMBL4375016 0.78 CHRNB4 (0.61)
SCHEMBL5134516 0.78 CHRNB4 (0.61)

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 HRH3 485/4885CYP19A1 128/4885SIGMAR1 2111/4885
US-20130273004-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO HRH3 452/4885CYP19A1 139/4885SIGMAR1 1841/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR HRH3 496/4885CYP19A1 45/4885SIGMAR1 2397/4885
US-20030203922-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 HRH3 191/4885CYP19A1 66/4885SIGMAR1 1803/4885
US-20020147198-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR HRH3 496/4885CYP19A1 45/4885SIGMAR1 2397/4885
US-20030195230-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 HRH3 191/4885CYP19A1 66/4885SIGMAR1 1803/4885
US-20120065185-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AADAC, NAT1, PIGO HRH3 452/4885CYP19A1 139/4885SIGMAR1 1841/4885
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use FLT1, FLT4, NAT1 HRH3 107/4885CYP19A1 27/4885SIGMAR1 757/4885

“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.