SCHEMBL13698023

SCHEMBL13698023

[N-]=[N+]=NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1

nearest known ligand 0.60

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ CA9 Q16790 16/20 0.60
▸ CA1 P00915 15/20 0.60
▸ CA2 P00918 15/20 0.60
▸ USP2 O75604 2/20 0.59
▸ L3MBTL1 Q9Y468 1/20 0.59
▸ CA12 O43570 6/20 0.58
▸ CA14 Q9ULX7 2/20 0.57
▸ CA7 P43166 2/20 0.56
▸ DNASE1L3 Q13609 1/20 0.52
▸ PRMT1 Q99873 1/20 0.52
▸ MEN1 O00255 1/20 0.51
▸ ALPL P05186 1/20 0.51
▸ POLB P06746 1/20 0.51
▸ ALPI P09923 1/20 0.51
▸ ALPG P10696 1/20 0.51
▸ KMT2A Q03164 1/20 0.51

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
SCHEMBL16998357 0.92 CA9 (0.63) CA9CA1CA2USP2L3MBTL1
5-Iodoacetamidofluorescein SCHEMBL10146553 0.87 CA9 (0.66) CA9CA1CA2USP2L3MBTL1
SCHEMBL13598774 0.87 CA9 (0.55) CA9CA1CA2USP2L3MBTL1
SCHEMBL14806746 0.87 CA9 (0.57) CA9CA1CA2USP2L3MBTL1
SCHEMBL14527509 0.86 CA9 (0.66) CA9CA1CA2USP2L3MBTL1
SCHEMBL12793932 0.86 CA9 (0.66) CA9CA1CA2USP2L3MBTL1
SCHEMBL14426895 0.86 USP2 (0.68) CA9CA1CA2USP2L3MBTL1
SCHEMBL14076112 0.85 CA9 (0.68) CA9CA1CA2CA12CA14
SCHEMBL20059101 0.84 CA9 (0.64) CA9CA1CA2USP2L3MBTL1
SCHEMBL15145504 0.83 CA9 (0.63) CA9CA1CA2USP2L3MBTL1

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-20150057433-A1 PREPARATION OF FUNCTIONALIZED POLYPEPTIDES, PEPTIDES, AND PROTEINS BY ALKYLATION OF THIOETHER GROUPS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2015-02-26 — — US disclosed
US-20150057433-A1 PREPARATION OF FUNCTIONALIZED POLYPEPTIDES, PEPTIDES, AND PROTEINS BY ALKYLATION OF THIOETHER GROUPS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2015-02-26 — — US disclosed
US-20110065164-A1 DOUBLE-LABELLING AGENTS BASED ON VINYL SULPHONE UNIVERSIDAD DE GRANADA (ES) 2011-03-17 — — US disclosed
US-20110065164-A1 DOUBLE-LABELLING AGENTS BASED ON VINYL SULPHONE UNIVERSIDAD DE GRANADA (ES) 2011-03-17 — — US disclosed
WO-2009106665-A1 DOUBLE-LABELLING AGENTS BASED ON VINYL SULPHONE UNIVERSIDAD DE GRANADA (ES) 2009-09-03 — — 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-20150057433-A1 PREPARATION OF FUNCTIONALIZED POLYPEPTIDES, PEPTIDES, AND PROTEINS BY ALKYLATION OF THIOETHER GROUPS PTMS, TMT1A, PTMA CA9 4662/4885CA1 3389/4885CA2 4718/4885
US-20110065164-A1 DOUBLE-LABELLING AGENTS BASED ON VINYL SULPHONE SUMO2, VCL, NEDD4 CA9 4273/4885CA1 3646/4885CA2 3975/4885

“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.

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