SCHEMBL832001

SCHEMBL832001

O=[N+]([O-])c1ccc(SCCO)c([N+](=O)[O-])c1

nearest known ligand 0.71

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.71
MAPT P10636 5/20 0.71
CA2 P00918 2/20 0.65
TXNRD1 Q16881 1/20 0.62
TXNRD3 Q86VQ6 1/20 0.62
TXNRD2 Q9NNW7 1/20 0.62
GAA P10253 1/20 0.54
NPSR1 Q6W5P4 1/20 0.54
SMN1; SMN2 Q16637 2/20 0.50
TP53 P04637 1/20 0.50
HPGD P15428 1/20 0.50
TSHR P16473 1/20 0.50
MAPK1 P28482 1/20 0.50
GPR35 Q9HC97 1/20 0.50
MGLL Q99685 4/20 0.48
FAAH O00519 3/20 0.48
TDP1 Q9NUW8 1/20 0.47
MEN1 O00255 1/20 0.47
HTT P42858 1/20 0.47
KMT2A Q03164 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
SCHEMBL9335152 0.84 TXNRD1 (0.58) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL9050843 0.83 MAPT (1.00) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL8285548 0.83 CA2 (0.63) ALDH1A1MAPTCA2SMN1; SMN2TSHR
SCHEMBL11876450 0.83 CA2 (0.68) ALDH1A1MAPTCA2TSHRMAPK1
SCHEMBL12291532 0.83 CA2 (0.63) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL3712418 0.83 CA2 (0.56) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL499483 0.83 GAA (0.56) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL8427051 0.81 CA2 (0.62) ALDH1A1MAPTCA2SMN1; SMN2TDP1
SCHEMBL8540296 0.81 CA2 (0.60) ALDH1A1MAPTCA2TXNRD1TXNRD3
SCHEMBL9051152 0.81 MAPT (0.84) ALDH1A1MAPTCA2TXNRD1TXNRD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-106518736-A Preparation method of 4-(beta-hydroxyethyl sulfone sulfate)-1,3-phenylenediamine and degreased product thereof 浙江劲光实业股份有限公司 2017-03-22 CN disclosed
US-9079870-B2 Thiol mediated/activated prodrugs of sulfur dioxide (SO2) having anti-bacterial activity INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH-PUNE (IN) 2015-07-14 US disclosed
US-8940855-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2015-01-27 US disclosed
US-8940855-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2015-01-27 US disclosed
US-8940855-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2015-01-27 US disclosed
US-8779166-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2014-07-15 US disclosed
US-8779166-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2014-07-15 US disclosed
US-8779166-B2 Polymers bearing pendant pentafluorophenyl ester groups, and methods of synthesis and functionalization thereof INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2014-07-15 US disclosed
US-20140121211-A1 THIOL MEDIATED/ACTIVATED PRODRUGS OF SULFUR DIOXIDE (SO2) HAVING ANTI-BACTERIAL ACTIVITY INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH -PUNE (IN) 2014-05-01 US disclosed
US-20130217853-A1 POLYMERS BEARING PENDANT PENTAFLUOROPHENYL ESTER GROUPS, AND METHODS OF SYNTHESIS AND FUNCTIONALIZATION THEREOF INTERNATIONAL BUSINESS MACHINES CORPORATION (US) 2013-08-22 US disclosed
US-20040261199-A1 Fibre-reactive dyes their preparation and their use HUNTSMAN INTERNATIONAL LLC 2004-12-30 US disclosed
US-20040255404-A1 Fibre-reactive azo dyes, their preparation and their use HUNTSMAN INTERNATIONAL LLC 2004-12-23 US disclosed
EP-1470195-A1 FIBRE-REACTIVE AZO DYES, THEIR PREPARATION AND THEIR USE Ciba SC Holding AG (CH) 2004-10-27 EP disclosed
EP-1458818-A1 FIBRE-REACTIVE DYES, THEIR PREPARATION AND THEIR USE Ciba SC Holding AG (CH) 2004-09-22 EP disclosed
WO-2003040239-A1 FIBRE-REACTIVE DYES, THEIR PREPARATION AND THEIR USE CIBA SPECIALTY CHEMICALS HOLDING INC. (CH) 2003-05-15 WO disclosed
WO-2003033599-A1 FIBRE-REACTIVE AZO DYES, THEIR PREPARATION AND THEIR USE CIBA SPECIALTY CHEMICALS HOLDING INC. (CH) 2003-04-24 WO disclosed
EP-0603116-B1 Reactive azo dyestuffs CIBA SC HOLDING AG (CH) 2000-05-10 EP disclosed
WO-1997043345-A1 REACTIVE AZO DYES WITH A REACTIVE-ANCHOR-CARRYING DIAZO COMPONENT FROM THE SERIES OF M-PHENYLENE DIAMINE ZAMPONI, ANDREA 1997-11-20 WO disclosed
US-5424405-A Colorfast yellow wool dyes CIBA-GEIGY CORPORATION (US) 1995-06-13 US disclosed
EP-0603116-A1 Reactive azo dyestuffs CIBA-GEIGY AG (CH) 1994-06-22 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 (1 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-20140121211-A1 THIOL MEDIATED/ACTIVATED PRODRUGS OF SULFUR DIOXIDE (SO2) HAVING ANTI-BACTERIAL ACTIVITY TST, SQOR, MPST ALDH1A1 918/4885MAPT 3745/4885CA2 719/4885

“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.