SCHEMBL431490

SCHEMBL431490

O=[N+]([O-])c1ccc(S(=O)(=O)OCCOC2CC/C=C\CCC2)cc1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACHE P22303 1/20 0.39
CYP19A1 P11511 4/20 0.38
SMN1; SMN2 Q16637 3/20 0.37
ALDH1A1 P00352 2/20 0.37
MAPT P10636 2/20 0.37
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
PTGES O14684 1/20 0.37
CYP1A2 P05177 1/20 0.37
CYP3A4 P08684 1/20 0.37
CYP2D6 P10635 1/20 0.37
ALOX15 P16050 1/20 0.37
TSHR P16473 1/20 0.37
PTGS1 P23219 1/20 0.37
CYP2C19 P33261 1/20 0.37
PTGS2 P35354 1/20 0.37
CA1 P00915 3/20 0.36
CA2 P00918 3/20 0.36
CA12 O43570 2/20 0.36
CA9 Q16790 2/20 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
SCHEMBL15301452 1.00 ACHE (0.39) ACHECYP19A1SMN1; SMN2ALDH1A1MAPT
SCHEMBL431489 1.00 ACHE (0.39) ACHECYP19A1SMN1; SMN2ALDH1A1MAPT
SCHEMBL10049634 1.00 ACHE (0.39) ACHECYP19A1SMN1; SMN2ALDH1A1MAPT
SCHEMBL15301451 1.00 ACHE (0.39) ACHECYP19A1SMN1; SMN2ALDH1A1MAPT
SCHEMBL9280385 0.83 CA12 (0.39) ACHESMN1; SMN2ALDH1A1KMT2ACYP1A2
SCHEMBL9280387 0.83 CA12 (0.39) ACHESMN1; SMN2ALDH1A1KMT2ACYP1A2
SCHEMBL9280381 0.83 CA12 (0.39) ACHESMN1; SMN2ALDH1A1KMT2ACYP1A2
SCHEMBL30865768 0.79 CA1 (0.53) SMN1; SMN2ALDH1A1CA1CA2CA12
SCHEMBL10615596 0.75 CA1 (0.48) SMN1; SMN2ALDH1A1MAPTCA1CA2
SCHEMBL10615554 0.75 CA1 (0.48) SMN1; SMN2ALDH1A1MAPTCA1CA2

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-10434197-B2 Tetrazine-trans-cyclooctene ligation for the rapid construction of radionuclide labeled probes UNIVERSITY OF DELAWARE (US) 2019-10-08 US disclosed
EP-2595967-B1 TETRAZINE-TRANS-CYCLOOCTENE LIGATION FOR THE RAPID CONSTRUCTION OF RADIONUCLIDE LABELED PROBES UNIV DELAWARE (US) 2016-03-23 EP disclosed
US-20130266512-A1 Tetrazine-trans-cyclooctene Ligation for the Rapid Construction of Radionuclide Labeled Probes UNIVERSITY OF SOUTHERN CALIFORNIA (US) 2013-10-10 US disclosed
EP-2595967-A2 TETRAZINE-TRANS-CYCLOOCTENE LIGATION FOR THE RAPID CONSTRUCTION OF RADIONUCLIDE LABELED PROBES University Of Delaware (US) 2013-05-29 EP disclosed
WO-2012012612-A2 TETRAZINE-TRANS-CYCLOOCTENE LIGATION FOR THE RAPID CONSTRUCTION OF RADIONUCLIDE LABELED PROBES UNIVERSITY OF DELAWARE (US) 2012-01-26 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-10434197-B2 Tetrazine-trans-cyclooctene ligation for the rapid construction of radionuclide labeled probes TTL, TALDO1, TTI1 ACHE 2003/4885CYP19A1 117/4885SMN1; SMN2 4439/4885
US-20130266512-A1 Tetrazine-trans-cyclooctene Ligation for the Rapid Construction of Radionuclide Labeled Probes TTL, TALDO1, TTI1 ACHE 2003/4885CYP19A1 117/4885SMN1; SMN2 4439/4885

“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.