SCHEMBL4773947

SCHEMBL4773947

NCCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 11/20 0.53
CA1 P00915 9/20 0.53
CA9 Q16790 6/20 0.53
CA12 O43570 5/20 0.53
CA14 Q9ULX7 5/20 0.53
CA3 P07451 3/20 0.53
CA4 P22748 3/20 0.53
CA6 P23280 3/20 0.53
CA5A P35218 3/20 0.53
CA7 P43166 3/20 0.53
CA13 Q8N1Q1 3/20 0.53
CA5B Q9Y2D0 3/20 0.53
LOXL2 Q9Y4K0 1/20 0.48
HSD11B1 P28845 1/20 0.45
F2 P00734 1/20 0.45
PRSS1 P07477 1/20 0.45
PRSS2 P07478 1/20 0.45
PRSS3 P35030 1/20 0.45
MMP1 P03956 1/20 0.44
MMP2 P08253 1/20 0.44

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
SCHEMBL4763600 0.95 CA2 (0.52) CA2CA1CA9CA12CA14
SCHEMBL20468019 0.93 CA2 (0.50) CA2CA1CA9CA12CA14
SCHEMBL28602028 0.89 CA1 (0.57) CA2CA1CA9CA12CA14
SCHEMBL19126866 0.85 CA2 (0.59) CA2CA1CA9CA12CA14
SCHEMBL24713986 0.84 CA2 (0.47) CA2CA1CA9CA12CA14
SCHEMBL21159871 0.84 CA2 (0.41) CA2CA1CA9CA12CA14
SCHEMBL16416491 0.82 CA2 (0.48) CA2CA1CA9CA12CA14
SCHEMBL15060955 0.82 MAPT (0.50) CA2CA1CA9CA12CA14
SCHEMBL21646641 0.81 CA2 (0.52) CA2CA1CA9CA12CA14
SCHEMBL27267578 0.81 CA1 (0.61) CA2CA1CA9CA12CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190211046-A1 TRIAZOLE COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2019-07-11 US disclosed
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same BioVersys AG (CH) 2018-03-08 US disclosed
US-20170349621-A1 TRIAZOLE COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2017-12-07 US disclosed
US-8841263-B2 Macrocyclic compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2014-09-23 US disclosed
EP-1303496-B9 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2008-03-19 EP disclosed
EP-1303496-B1 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2007-09-12 EP disclosed
US-6908920-B2 Pyrimidine derivatives ASTRAZENECA AB (SE) 2005-06-21 US disclosed
US-20030216406-A1 Pyrimidine derivatives ASTRAZENECA AB (SE) 2003-11-20 US disclosed
EP-1303496-A1 PYRIMIDINE DERIVATIVES AstraZeneca AB (SE) 2003-04-23 EP disclosed
WO-2002004429-A1 PYRIMIDINE DERIVATIVES ASTRAZENECA AB (SE) 2002-01-17 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 (4 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-20170349621-A1 TRIAZOLE COMPOUNDS AND METHODS OF MAKING AND USING THE SAME PROKR1, ARG1, ARG2 CA2 3747/4885CA1 3502/4885CA9 3961/4885
US-20190211046-A1 TRIAZOLE COMPOUNDS AND METHODS OF MAKING AND USING THE SAME PROKR1, ARG1, ARG2 CA2 3747/4885CA1 3502/4885CA9 3961/4885
US-20180066007-A1 Macrocyclic Compounds And Methods Of Making And Using The Same CCNO, PTGDR, CCNE1 CA2 2606/4885CA1 1794/4885CA9 2415/4885
US-20030216406-A1 Pyrimidine derivatives TYMP, TYMS, CCNT1 CA2 2742/4885CA1 3010/4885CA9 3548/4885

“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.