SCHEMBL3683205

SCHEMBL3683205

C=Cc1cc([N+](=O)[O-])ccc1SC(C)C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.46
KMT2A Q03164 2/20 0.46
TXNRD1 Q16881 1/20 0.42
TXNRD3 Q86VQ6 1/20 0.42
TXNRD2 Q9NNW7 1/20 0.42
ERN1 O75460 1/20 0.41
GAA P10253 2/20 0.40
PTGES O14684 1/20 0.40
TDP1 Q9NUW8 2/20 0.39
TSHR P16473 2/20 0.39
HTT P42858 1/20 0.39
POLB P06746 2/20 0.38
MEN1 O00255 1/20 0.38
USP2 O75604 1/20 0.38
MAPT P10636 3/20 0.37
CYP3A4 P08684 2/20 0.37
PDE7A Q13946 1/20 0.36
ADRA2A P08913 1/20 0.36
PNMT P11086 1/20 0.36
ADRA2B P18089 1/20 0.36

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
SCHEMBL2855080 0.86 ERN1 (0.53) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL16953154 0.83 TXNRD1 (0.46) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL16953262 0.76 MAPT (0.46) ALDH1A1KMT2AERN1TDP1TSHR
SCHEMBL6556669 0.76 PDE7A (0.56) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL2917511 0.76 ALDH1A1 (0.49) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL6556637 0.76 ALDH1A1 (0.49) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL16957779 0.74 ALDH1A1 (0.60) ALDH1A1ERN1TDP1TSHRHTT
SCHEMBL8464338 0.73 PTPRC (0.52) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2
SCHEMBL3861678 0.73 ALDH1A1 (0.62) ALDH1A1KMT2AGAATDP1HTT
SCHEMBL11433378 0.73 PDE7A (0.57) ALDH1A1KMT2ATXNRD1TXNRD3TXNRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9718849-B2 Sulfur chelated ruthenium compounds useful as olefin metathesis catalysts BEN-GURION UNIVERSITY OF THE NEGEV RESEARCH AND DEVELOPMENT AUTHORITY (IL) 2017-08-01 US disclosed
US-20140155511-A1 SULFUR CHELATED RUTHENIUM COMPOUNDS USEFUL AS OLEFIN METATHESIS CATALYSTS BEN-GURION UNIVERSITY OF THE NEGEV RESEARCH AND DEVELOPMENT AUTHORITY (IL) 2014-06-05 US disclosed
US-8513151-B2 Sulfur chelated ruthenium compounds useful as olefin metathesis catalysts BEN-GURION UNIVERSITY OF THE NEGEV RESEARCH AND DEVELOPMENT AUTHORITY (IS) 2013-08-20 US disclosed
US-20100113722-A1 SULFUR CHELATED RUTHENIUM COMPOUNDS USEFUL AS OLEFIN METATHESIS CATALYSTS BEN-GURION UNIVERSITY OF THE NEGEV RESEARCH AND DEVELOPMENT AUTHORITY (IL) 2010-05-06 US disclosed
US-20090156766-A1 Sulfur chelated ruthenium compounds useful as olefin metathesis catalysts BEN-GURION UNIVERSITY OF THE NEGEV RESEARCH AND DEVELOPMENT AUTHORITY (IL) 2009-06-18 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 (3 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-20090156766-A1 Sulfur chelated ruthenium compounds useful as olefin metathesis catalysts TST, MPST, NISCH ALDH1A1 3167/4885KMT2A 4178/4885TXNRD1 1114/4885
US-20140155511-A1 SULFUR CHELATED RUTHENIUM COMPOUNDS USEFUL AS OLEFIN METATHESIS CATALYSTS C1S, SCO2, AP1S1 ALDH1A1 3715/4885KMT2A 3469/4885TXNRD1 767/4885
US-20100113722-A1 SULFUR CHELATED RUTHENIUM COMPOUNDS USEFUL AS OLEFIN METATHESIS CATALYSTS C1S, SCO2, AP1S1 ALDH1A1 3715/4885KMT2A 3469/4885TXNRD1 767/4885

“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.