SCHEMBL21157752

SCHEMBL21157752

CC(C)CCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA9 Q16790 5/20 0.46
CA1 P00915 5/20 0.45
CA2 P00918 5/20 0.45
CA12 O43570 4/20 0.45
CA14 Q9ULX7 4/20 0.45
CA3 P07451 3/20 0.45
CA4 P22748 3/20 0.45
CA6 P23280 3/20 0.45
CA5A P35218 3/20 0.45
CA7 P43166 3/20 0.45
CA13 Q8N1Q1 3/20 0.45
CA5B Q9Y2D0 3/20 0.45
ALDH1A1 P00352 4/20 0.44
CYP3A4 P08684 1/20 0.44
CYP2C9 P11712 1/20 0.44
CYP2C19 P33261 1/20 0.44
PKM P14618 1/20 0.44
KMT2A Q03164 4/20 0.43
MAPT P10636 3/20 0.43
SMN1; SMN2 Q16637 2/20 0.43

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
SCHEMBL15060955 0.81 MAPT (0.50) CA9CA1CA2CA12CA14
SCHEMBL19126866 0.80 CA2 (0.59) CA9CA1CA2CA12CA14
SCHEMBL21566472 0.80 F2 (0.40) CA9CA1CA2CA12CA14
SCHEMBL4766574 0.79 CA1 (0.44) CA9CA1CA2CA12CA14
SCHEMBL11134832 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14
SCHEMBL30426244 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14
SCHEMBL17603652 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14
SCHEMBL7538187 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14
SCHEMBL7537992 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14
SCHEMBL7541961 0.79 ALDH1A1 (0.56) CA9CA1CA2CA12CA14

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 1 patent. 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 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-20190211046-A1 TRIAZOLE COMPOUNDS AND METHODS OF MAKING AND USING THE SAME PROKR1, ARG1, ARG2 CA9 3961/4885CA1 3502/4885CA2 3747/4885

“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.