SCHEMBL21171981

SCHEMBL21171981

O=c1cc(CSCCOP(=O)(O)O)c2ccccc2o1

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HSD17B3 P37058 7/20 0.43
CA12 O43570 2/20 0.42
CA1 P00915 2/20 0.42
CA9 Q16790 2/20 0.42
NQO1 P15559 1/20 0.40
CYP19A1 P11511 1/20 0.40
KCNA3 P22001 1/20 0.40
RECQL P46063 1/20 0.39
ALDH1A1 P00352 2/20 0.38
KDM4E B2RXH2 1/20 0.38
MEN1 O00255 1/20 0.38
STAT1 P42224 1/20 0.38
KMT2A Q03164 1/20 0.38
KDM1A O60341 1/20 0.37

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
SCHEMBL21171731 0.82 HSD17B3 (0.43) HSD17B3CA12CA1CA9NQO1
SCHEMBL21533753 0.82 CA12 (0.44) HSD17B3CA12CA1CA9NQO1
SCHEMBL21533752 0.81 HSD17B3 (0.44) HSD17B3CA12CA1CA9NQO1
SCHEMBL21171753 0.79 CA12 (0.41) CA12CA1CA9NQO1CYP19A1
SCHEMBL21172146 0.79 NPC1 (0.44) HSD17B3CA12CA1CA9NQO1
SCHEMBL21533671 0.78 KDM4E (0.44) HSD17B3CA12CA1CA9NQO1
SCHEMBL24487015 0.78 CA12 (0.42) HSD17B3CA12CA1CA9NQO1
SCHEMBL24487069 0.77 KCNA3 (0.40) CA12CA1CA9NQO1CYP19A1
SCHEMBL24487061 0.77 KMT2A (0.42) HSD17B3CA12CA1CA9CYP19A1
SCHEMBL24487010 0.77 HSD17B3 (0.45) HSD17B3CA12CA1CA9NQO1

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-20220412963-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS WATERS TECHNOLOGIES CORPORATION 2022-12-29 US disclosed
US-11353461-B2 Methods of enhancing MS detection of tagged glycans WATERS TECHNOLOGIES CORPORATION (US) 2022-06-07 US disclosed
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals WATERS TECHNOLOGIES CORPORATION (US) 2021-07-13 US disclosed
US-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS WATERS TECHNOLOGIES CORPORATION (US) 2019-10-31 US disclosed
US-20190219587-A1 METHODS OF ENHANCING MS DETECTION OF TAGGED GLYCANS WATERS TECHNOLOGIES CORPORATION 2019-07-18 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-20190331669-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS FUT5, FUT6, OGT HSD17B3 4002/4885CA12 1131/4885CA1 3311/4885
US-20220412963-A1 FLUORESCENCE TAGGING OF GLYCANS AND OTHER BIOMOLECULES THROUGH REDUCTIVE AMINATION FOR ENHANCED MS SIGNALS FUT5, FUT6, OGT HSD17B3 4002/4885CA12 1131/4885CA1 3311/4885
US-11061023-B2 Fluorescence tagging of glycans and other biomolecules through reductive amination for enhanced MS signals FUT5, FUT6, OGT HSD17B3 4002/4885CA12 1131/4885CA1 3311/4885

“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.