SCHEMBL13778239

SCHEMBL13778239

O=C(O)/C=C/OC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.53
CES1 P23141 2/20 0.50
CA1 P00915 2/20 0.49
CA2 P00918 2/20 0.49
SRD5A2 P31213 2/20 0.49
CES2 O00748 1/20 0.49
KMT2A Q03164 4/20 0.48
POLB P06746 3/20 0.48
CYP1B1 Q16678 1/20 0.48
PKM P14618 1/20 0.48
ALDH1A1 P00352 2/20 0.47
MAPK1 P28482 2/20 0.47
TSHR P16473 1/20 0.47
MEN1 O00255 3/20 0.47
PTPN2 P17706 1/20 0.47
PTPN1 P18031 1/20 0.47
KDM4E B2RXH2 1/20 0.47
GAA P10253 1/20 0.47
MAPT P10636 1/20 0.47
ALOX5 P09917 1/20 0.46

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
SCHEMBL28634355 0.83 CES1 (0.53) TDP1CES1CA1CA2SRD5A2
SCHEMBL3925273 0.83 POLB (0.55) TDP1CES1CA1CA2KMT2A
SCHEMBL3925272 0.83 POLB (0.55) TDP1CES1CA1CA2KMT2A
SCHEMBL13778136 0.82 MAPK1 (0.53) TDP1CES1CA1CA2SRD5A2
SCHEMBL28786163 0.80 CYP1B1 (0.62) TDP1CES1CES2KMT2APOLB
SCHEMBL4533690 0.80 CES1 (0.57) TDP1CES1CA1CA2SRD5A2
SCHEMBL9317591 0.78 MAPK1 (0.56) TDP1CES1CA1CA2SRD5A2
SCHEMBL4900644 0.78 CES1 (0.55) TDP1CES1CA1CA2SRD5A2
SCHEMBL11131452 0.77 LMNA (0.52) TDP1CES1CES2KMT2APOLB
SCHEMBL20586330 0.77 MEN1 (0.49) TDP1CES1CA1CA2SRD5A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090170911-A1 NOVEL AZOLE COMPOUND AJINOMOTO CO. INC (JP) 2009-07-02 US disclosed
US-7517996-B2 Azole compound AJINOMOTO CO., INC. (JP) 2009-04-14 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-20090170911-A1 NOVEL AZOLE COMPOUND LPAR1, LPAR2, LPAR3 TDP1 3977/4885CES1 289/4885CA1 2436/4885

“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.