SCHEMBL1662813

SCHEMBL1662813

O=C(O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.57

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.55
MAPT P10636 5/20 0.55
RECQL P46063 1/20 0.50
GAA P10253 3/20 0.49
CRHBP P24387 1/20 0.48
CRHR2 Q13324 1/20 0.48
TXNRD1 Q16881 1/20 0.47
TXNRD3 Q86VQ6 1/20 0.47
TXNRD2 Q9NNW7 1/20 0.47
DNMT1 P26358 1/20 0.46
TDP1 Q9NUW8 2/20 0.44
KDM4E B2RXH2 1/20 0.44
HTT P42858 1/20 0.44
NPSR1 Q6W5P4 1/20 0.42
MAPK1 P28482 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42

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
SCHEMBL20547718 1.00 ALDH1A1 (0.55) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL9509221 0.82 CRHBP (0.54) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL7997158 0.82 CRHBP (0.54) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL1700747 0.81 CRHBP (0.53) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL21728986 0.81 CRHBP (0.53) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL4301791 0.81 CRHBP (0.56) ALDH1A1MAPTGAACRHBPCRHR2
SCHEMBL8742128 0.81 CRHBP (0.56) ALDH1A1MAPTGAACRHBPCRHR2
SCHEMBL1700749 0.81 CRHBP (0.53) ALDH1A1MAPTRECQLGAACRHBP
SCHEMBL21626406 0.79 CRHBP (0.57) ALDH1A1MAPTGAACRHBPCRHR2
SCHEMBL6129749 0.79 CRHBP (0.57) ALDH1A1MAPTGAACRHBPCRHR2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11852633-B2 Compositions and methods for analyzing cysteine GEORGETOWN UNIVERSITY (US) 2023-12-26 US disclosed
US-20230160903-A1 COMPOSITIONS AND METHODS FOR ANALYZING CYSTEINE NATIONAL SCIENCE FOUNDATION 2023-05-25 US disclosed
US-11635436-B2 Compositions and methods for analyzing cysteine GEORGETOWN UNIVERSITY (US) 2023-04-25 US disclosed
US-20200150128-A1 COMPOSITIONS AND METHODS FOR ANALYZING CYSTEINE NATIONAL SCIENCE FOUNDATION 2020-05-14 US disclosed
US-10188727-B2 Bifunctional molecules with antibody-recruiting and entry inhibitory activity against the human immunodeficiency virus YALE UNIVERSITY (US) 2019-01-29 US disclosed
WO-2018200498-A1 COMPOSITIONS AND METHODS FOR ANALYZING CYSTEINE GEORGETOWN UNIVERSITY (US) 2018-11-01 WO disclosed
US-20160082102-A1 BIFUNCTIONAL MOLECULES WITH ANTIBODY-RECRUITING AND ENTRY INHIBITORY ACTIVITY AGAINST THE HUMAN IMMUNODEFICIENCY VIRUS UNIV YALE (US) 2016-03-24 US disclosed
WO-2011046946-A2 BIFUNCTIONAL MOLECULES WITH ANTIBODY-RECRUITING AND ENTRY INHIBITORY ACTIVITY AGAINST THE HUMAN IMMUNODEFICIENCY VIRUS YALE UNIVERSITY (US) 2011-04-21 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 (6 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-11852633-B2 Compositions and methods for analyzing cysteine CTH, CBS, GCLC ALDH1A1 2971/4885MAPT 3873/4885RECQL 2933/4885
US-11635436-B2 Compositions and methods for analyzing cysteine CTH, CBS, GCLC ALDH1A1 2971/4885MAPT 3873/4885RECQL 2933/4885
US-20200150128-A1 COMPOSITIONS AND METHODS FOR ANALYZING CYSTEINE CTH, CBS, GCLC ALDH1A1 2971/4885MAPT 3873/4885RECQL 2933/4885
US-20230160903-A1 COMPOSITIONS AND METHODS FOR ANALYZING CYSTEINE CTH, CBS, GCLC ALDH1A1 2971/4885MAPT 3873/4885RECQL 2933/4885
US-20160082102-A1 BIFUNCTIONAL MOLECULES WITH ANTIBODY-RECRUITING AND ENTRY INHIBITORY ACTIVITY AGAINST THE HUMAN IMMUNODEFICIENCY VIRUS CD4, HAVCR2, CD2 ALDH1A1 4530/4885MAPT 1075/4885RECQL 4627/4885
US-10188727-B2 Bifunctional molecules with antibody-recruiting and entry inhibitory activity against the human immunodeficiency virus CD4, HAVCR2, CD2 ALDH1A1 4530/4885MAPT 1075/4885RECQL 4627/4885

“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.