SCHEMBL3137939

SCHEMBL3137939

CC(C)C(O)Cc1ccccc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.51
TSHR P16473 1/20 0.51
POLB P06746 1/20 0.49
CYP2C19 P33261 1/20 0.49
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
HPGD P15428 2/20 0.47
ALOX15 P16050 1/20 0.45
ALOX12 P18054 1/20 0.45
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
MAOB P27338 1/20 0.43
L3MBTL1 Q9Y468 1/20 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
SCHEMBL9459079 0.86 ALDH1A1 (0.55) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL6359410 0.86 ALDH1A1 (0.55) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL9459074 0.86 ALDH1A1 (0.55) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL3932099 0.85 ALDH1A1 (0.53) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL2064880 0.82 ALDH1A1 (0.58) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL3142106 0.82 ALDH1A1 (0.50) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL1666014 0.80 ALDH1A1 (0.56) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL1665641 0.80 ALDH1A1 (0.56) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL1665924 0.79 ALDH1A1 (0.55) ALDH1A1TSHRPOLBCYP2C19MEN1
SCHEMBL5632186 0.79 ALDH1A1 (0.55) ALDH1A1TSHRPOLBCYP2C19MEN1

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
EP-2043995-B1 A METHOD FOR PRODUCING ALKENYL NITROBENZOL DERIVATIVES UNBRANCHED IN THE 1-POSITION BAYER CROPSCIENCE AG (DE) 2013-01-02 EP disclosed
US-8071824-B2 Method for producing alkenylnitrobenzene derivatives unbranched in the 1′-position BAYER CROPSCIENCE AG (DE) 2011-12-06 US disclosed
US-20100076229-A1 Method for Producing Alkenylnitrobenzene Derivatives Unbranched in the 1'-Position BAYER CROPSCIENCE AG (DE) 2010-03-25 US disclosed
EP-2043995-A1 A METHOD FOR PRODUCING ALKENYL NITROBENZOL DERIVATIVES UNBRANCHED IN THE 1-POSITION Bayer CropScience AG (DE) 2009-04-08 EP disclosed
WO-2008006576-A1 A METHOD FOR PRODUCING ALKENYL NITROBENZOL DERIVATIVES UNBRANCHED IN THE 1-POSITION BAYER CROPSCIENCE AG (DE) 2008-01-17 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 (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-20100076229-A1 Method for Producing Alkenylnitrobenzene Derivatives Unbranched in the 1'-Position CYP1B1, AKR7A2, CYP1A1 ALDH1A1 329/4885TSHR 3365/4885POLB 1887/4885

“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.