SCHEMBL2552030

SCHEMBL2552030

O=[N+]([O-])c1ccc(CC[S])cc1

nearest known ligand 0.64

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.64
LOXL2 Q9Y4K0 1/20 0.57
KCNJ1 P48048 4/20 0.56
KCNH2 Q12809 4/20 0.56
HRH3 Q9Y5N1 1/20 0.53
IDO1 P14902 2/20 0.52
CYP2C19 P33261 3/20 0.50
ALDH1A1 P00352 1/20 0.50
POLB P06746 1/20 0.50
CYP19A1 P11511 1/20 0.47
KMT2A Q03164 1/20 0.47
CYP1A2 P05177 2/20 0.47
CYP2C9 P11712 1/20 0.47

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
SCHEMBL3292782 0.86 TSHR (0.75) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL18913824 0.82 TSHR (0.69) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL30758863 0.82 TSHR (0.69) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL971348 0.82 LOXL2 (0.61) TSHRLOXL2KCNJ1KCNH2IDO1
SCHEMBL8094543 0.80 POLB (0.68) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL2588477 0.80 TSHR (0.67) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL250472 0.80 TSHR (0.67) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL3192905 0.78 TSHR (0.64) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL6245987 0.78 TSHR (0.64) TSHRLOXL2KCNJ1KCNH2HRH3
SCHEMBL1847096 0.78 TSHR (0.64) TSHRLOXL2KCNJ1KCNH2HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9671392-B2 Multisensor array for detection of analytes or mixtures thereof in gas or liquid phase DANMARKS TEKNISKE UNIVERSITET (DK) 2017-06-06 US disclosed
US-20130096030-A1 MULTISENSOR ARRAY FOR DETECTION OF ANALYTES OR MIXTURES THEREOF IN GAS OR LIQUID PHASE SYDDANSK UNIVERSITET (DK) 2013-04-18 US disclosed
EP-2553443-A1 MULTISENSOR ARRAY FOR DETECTION OF ANALYTES OR MIXTURES THEREOF IN GAS OR LIQUID PHASE Danmarks Tekniske Universitet (DK) 2013-02-06 EP disclosed
WO-2011121077-A1 MULTISENSOR ARRAY FOR DETECTION OF ANALYTES OR MIXTURES THEREOF IN GAS OR LIQUID PHASE DANMARKS TEKNISKE UNIVERSITET (DK) 2011-10-06 WO disclosed
US-7790735-B2 Methanocarba cycloalkyl nucleoside analogues THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2010-09-07 US disclosed
US-20060270629-A1 Methanocarba cycloalkyl nucleoside analogues Govt of the U.S.A., represented by the Secretary, Dept of Health & Human Services (US) 2006-11-30 US disclosed
EP-1252160-B1 METHANOCARBA CYCLOALKYL NUCLEOSIDE ANALOGUES US GOV HEALTH & HUMAN SERV (US) 2006-08-16 EP disclosed
WO-2006083673-A2 PYRIDINE DERIVATIVES USEFUL AS INHIBITORS OF C-JUN N-TERMINAL KINASES ABBOTT LABORATORIES (US) 2006-08-10 WO disclosed
US-7087589-B2 Methanocarba cycloakyl nucleoside analogues THE UNITED STATES OF AMERICA AS REPRESENTED BY THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2006-08-08 US disclosed
WO-2005030734-A1 DIAMINOPYRIMIDINE DERIVATIVES AS SELECTIVE GROWTH HORMONE SECRECTGOGUE RECEPTOR (GHS-R) ANTAGONISTS ABBOTT LABORATORIES (US) 2005-04-07 WO disclosed
US-20030216412-A1 Methanocarba cycloakyl nucleoside analogues HEALTH AND HUMAN SERVICES, GOVERNMENT OF THE UNITED STATES OF AMERICA, THE, REPRESENTED BY THE SECRETARY, DEPARTMENT OF 2003-11-20 US disclosed
EP-1252160-A1 METHANOCARBA CYCLOALKYL NUCLEOSIDE ANALOGUES THE UNITED STATES GOVERNMENT as represented by THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2002-10-30 EP disclosed
WO-2001051490-A1 METHANOCARBA CYCLOALKYL NUCLEOSIDE ANALOGUES THE GOVERNMENT OF THE UNITED STATES OF AMERICA, REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2001-07-19 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 (2 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-20030216412-A1 Methanocarba cycloakyl nucleoside analogues P2RY1, ADORA1, ADORA2A TSHR 1912/4885LOXL2 4253/4885KCNJ1 154/4885
US-20060270629-A1 Methanocarba cycloalkyl nucleoside analogues ADORA2A, ADORA1, ADORA2B TSHR 1295/4885LOXL2 4374/4885KCNJ1 239/4885

“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.