SCHEMBL5861079

SCHEMBL5861079

O=[N+]([O-])c1cc(SSc2ccc(Cl)c([N+](=O)[O-])c2)ccc1Cl

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 11/20 0.55
TDP1 Q9NUW8 1/20 0.53
DTYMK P23919 1/20 0.51
MEN1 O00255 1/20 0.47
LMNA P02545 1/20 0.47
GAA P10253 1/20 0.47
MAPT P10636 1/20 0.47
HTT P42858 1/20 0.47
KMT2A Q03164 1/20 0.47
PDE7A Q13946 1/20 0.47
TSHR P16473 1/20 0.47
MAPK1 P28482 1/20 0.47
HSP90AA1 P07900 1/20 0.46
NPBWR1 P48145 1/20 0.45
MCHR1 Q99705 1/20 0.45

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
SCHEMBL30387572 1.00 VCAM1 (0.55) VCAM1TDP1DTYMKMEN1LMNA
SCHEMBL18562670 0.90 ALDH1A1 (0.50) VCAM1TDP1DTYMKMEN1LMNA
SCHEMBL18657403 0.88 PDE7A (0.60) VCAM1TDP1LMNAMAPTPDE7A
SCHEMBL21573611 0.85 VCAM1 (0.54) VCAM1TDP1MEN1MAPTKMT2A
SCHEMBL2080483 0.85 VCAM1 (0.51) VCAM1TDP1LMNAMAPTPDE7A
SCHEMBL5861086 0.85 VCAM1 (0.51) VCAM1TDP1PDE7ATSHRMAPK1
SCHEMBL27957717 0.83 VCAM1 (0.50) VCAM1TDP1LMNAMAPTPDE7A
SCHEMBL23507204 0.82 PDE7A (0.58) VCAM1TDP1MEN1LMNAMAPT
SCHEMBL11574501 0.80 PDE7A (0.56) VCAM1TDP1MEN1LMNAGAA
SCHEMBL24254563 0.80 VCAM1 (0.54) VCAM1TDP1MAPT

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-6989263-B1 Method for identifying and using compounds that inactivate HIV-1 and other retroviruses by attacking highly conserved zinc fingers in the viral nucleocapsid protein THE UNITED STATES OF AMERICA AS REPRESENTED BY THE SECRETARY OF THE DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2006-01-24 US claimed
EP-2793578-B1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYLSULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2018-06-06 EP disclosed
US-9642363-B2 N-arylamidine-substituted trifluoroethyl sulfide derivatives as acaricides and insecticides BAYER CROPSCIENCE AG (DE) 2017-05-09 US disclosed
US-9642363-B2 N-arylamidine-substituted trifluoroethyl sulfide derivatives as acaricides and insecticides BAYER CROPSCIENCE AG (DE) 2017-05-09 US disclosed
US-20170057914-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG 2017-03-02 US disclosed
US-20170057914-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG 2017-03-02 US disclosed
US-9512128-B2 Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides BAYER CROPSCIENCE AG (DE) 2016-12-06 US disclosed
US-9512128-B2 Aryl sulfide derivatives and aryl sulfoxide derivatives as acaricides and insecticides BAYER CROPSCIENCE AG (DE) 2016-12-06 US disclosed
US-20150344499-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2015-12-03 US disclosed
US-20150344499-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2015-12-03 US disclosed
US-20140315898-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2014-10-23 US disclosed
US-20140315898-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2014-10-23 US disclosed
WO-2014095979-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2014-06-26 WO disclosed
WO-2013092350-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES BAYER CROPSCIENCE AG (DE) 2013-06-27 WO disclosed
US-6943268-B2 Method for induction of L-selectin shedding SCIENCE & TECHNOLOGY CORPORATION @ UNM (US) 2005-09-13 US disclosed
US-20030092763-A1 Method for induction of L-selectin shedding SCIENCE & TECHNOLOGY CORPORATION @UNM 2003-05-15 US disclosed
EP-0782632-B1 A METHOD FOR IDENTIFYING AND USING COMPOUNDS THAT INACTIVATE HIV-1 AND OTHER RETROVIRUSES BY ATTACKING HIGHLY CONSERVED ZINC FINGERS IN THE VIRAL NUCLEOCAPSID PROTEIN US GOV HEALTH & HUMAN SERV (US) 2003-04-16 EP disclosed
US-6498189-B1 SUPPRESSION OF INFLAMMATION AND OF LYMPH NODE ENTRY BY CALMODULIN ANTAGONISTS; CELL ASSOCIATED PROTEIN DISULFIDE ISOMERASE INHIBITORS; P-AMINOPHENYLARSINE OXIDES UNIVERSITY OF NEW MEXICO 2002-12-24 US 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 (4 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-20140315898-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES AFF4, ARSA, AFF1 VCAM1 4880/4885TDP1 4309/4885DTYMK 4593/4885
US-20170057914-A1 N-ARYLAMIDINE-SUBSTITUTED TRIFLUOROETHYL SULFIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES AFF4, ARSA, AFF1 VCAM1 4880/4885TDP1 4309/4885DTYMK 4593/4885
US-20030092763-A1 Method for induction of L-selectin shedding PDIA5, PDIA4, PDIA6 VCAM1 14/4885TDP1 3141/4885DTYMK 1785/4885
US-20150344499-A1 ARYL SULFIDE DERIVATIVES AND ARYL SULFOXIDE DERIVATIVES AS ACARICIDES AND INSECTICIDES ARSA, SQOR, AHR VCAM1 4694/4885TDP1 4188/4885DTYMK 4704/4885

“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.