SCHEMBL3142106

SCHEMBL3142106

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

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.50
TSHR P16473 1/20 0.50
KMT2A Q03164 3/20 0.47
MEN1 O00255 2/20 0.47
HPGD P15428 1/20 0.46
POLB P06746 1/20 0.45
CYP2C19 P33261 1/20 0.45
NPC1 O15118 1/20 0.43
RAB9A P51151 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
HTT P42858 1/20 0.43
CA12 O43570 1/20 0.43
MAOB P27338 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.42

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
SCHEMBL14407238 0.85 KMT2A (0.33) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL27765552 0.85 MEN1 (0.46) ALDH1A1TSHRKMT2AMEN1POLB
SCHEMBL3137939 0.82 ALDH1A1 (0.51) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL9459079 0.81 ALDH1A1 (0.55) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL6359410 0.81 ALDH1A1 (0.55) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL9459074 0.81 ALDH1A1 (0.55) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL28743041 0.81 ALDH1A1 (0.50) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL3932099 0.80 ALDH1A1 (0.53) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL5584278 0.78 ALDH1A1 (0.59) ALDH1A1TSHRKMT2AMEN1HPGD
SCHEMBL28262812 0.78 ALDH1A1 (0.55) ALDH1A1TSHRKMT2AMEN1HPGD

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 11 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
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-8071824-B2 Method for producing alkenylnitrobenzene derivatives unbranched in the 1′-position BAYER CROPSCIENCE AG (DE) 2011-12-06 US 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
US-20100076229-A1 Method for Producing Alkenylnitrobenzene Derivatives Unbranched in the 1'-Position BAYER CROPSCIENCE AG (DE) 2010-03-25 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
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 3365/4885KMT2A 1165/4885

“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.