SCHEMBL12654126

SCHEMBL12654126

O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1C[C@@H](O)[C@@H](O)C1

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.48
GAA P10253 1/20 0.48
HTR2A P28223 1/20 0.46
BCL9 O00512 1/20 0.46
CTNNB1 P35222 1/20 0.46
KMT2A Q03164 2/20 0.44
PKM P14618 1/20 0.44
PTPN2 P17706 1/20 0.43
PTPN1 P18031 1/20 0.43
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
MAPT P10636 2/20 0.42
ALDH1A1 P00352 2/20 0.42
MGLL Q99685 2/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CES2 O00748 1/20 0.41
CES1 P23141 1/20 0.41

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
SCHEMBL12653859 1.00 POLB (0.48) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL30685930 0.91 GAA (0.48) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL12654125 0.88 GAA (0.44) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL29716145 0.88 GAA (0.48) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL20625250 0.86 GAA (0.51) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL13537902 0.85 BCL9 (0.45) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL21498615 0.85 POLB (0.69) POLBGAACYP1A2CYP2D6
SCHEMBL2803614 0.84 CYP1A2 (0.49) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL2722317 0.84 CYP1A2 (0.49) POLBGAAHTR2ABCL9CTNNB1
SCHEMBL1806120 0.83 GAA (0.43) POLBGAAHTR2ABCL9CTNNB1

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-20110118330-A1 HIV PROTEASE INHIBITORS AND METHODS FOR USING PURDUE RESEARCH FOUNDATION (US) 2011-05-19 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-20110118330-A1 HIV PROTEASE INHIBITORS AND METHODS FOR USING SERPINB1, PREP, PEPD POLB 496/4885GAA 89/4885HTR2A 4487/4885

“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.