SCHEMBL260048

SCHEMBL260048

CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.56

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
POLB P06746 1/20 0.55
ALDH1A1 P00352 5/20 0.55
HPGD P15428 3/20 0.55
CHRM2 P08172 1/20 0.51
CHRM4 P08173 1/20 0.51
CHRM1 P11229 1/20 0.51
CHRM3 P20309 1/20 0.51
CYP19A1 P11511 2/20 0.48
PTPN2 P17706 1/20 0.48
PTPN1 P18031 1/20 0.48
KDM4E B2RXH2 2/20 0.46
NPSR1 Q6W5P4 2/20 0.46
MAPT P10636 3/20 0.46
GAA P10253 1/20 0.46
MAPK1 P28482 1/20 0.46
SERPINE1 P05121 2/20 0.45
TSHR P16473 1/20 0.45
EPHX1 P07099 2/20 0.44
SMN1; SMN2 Q16637 1/20 0.44

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
SCHEMBL27973717 1.00 POLB (0.55) POLBALDH1A1HPGDCHRM2CHRM4
SCHEMBL8667174 1.00 POLB (0.55) POLBALDH1A1HPGDCHRM2CHRM4
SCHEMBL11827575 0.88 ALDH1A1 (0.52) ALDH1A1HPGDCYP19A1PTPN2PTPN1
SCHEMBL23566376 0.86 MEN1 (0.54) POLBALDH1A1HPGDCYP19A1KDM4E
SCHEMBL18640744 0.86 MEN1 (0.54) POLBALDH1A1HPGDCYP19A1KDM4E
SCHEMBL9493633 0.85 ALDH1A1 (0.62) ALDH1A1HPGDCYP19A1KDM4ENPSR1
SCHEMBL12898142 0.84 POLB (0.55) POLBALDH1A1CHRM2CHRM4CHRM1
SCHEMBL1862739 0.84 ALDH1A1 (0.60) ALDH1A1HPGDCYP19A1KDM4ENPSR1
SCHEMBL10672814 0.83 ALDH1A1 (0.66) ALDH1A1HPGDCYP19A1KDM4ENPSR1
SCHEMBL31307177 0.83 ALDH1A1 (0.59) ALDH1A1HPGDCYP19A1PTPN2PTPN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8067440-B2 Phosphonium salts derivatives and uses thereof VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-11-29 US disclosed
US-7947816-B2 Azodicarboxylic acid bis(2-alkoxyethyl) ester compound, and production intermediate thereof TOYO BOSEKI KABUSHIKI KAISHA (JP) 2011-05-24 US disclosed
US-7947816-B2 Azodicarboxylic acid bis(2-alkoxyethyl) ester compound, and production intermediate thereof TOYO BOSEKI KABUSHIKI KAISHA (JP) 2011-05-24 US disclosed
US-20110092683-A1 PHOSPHONIUM SALTS DERIVATIVES AND USES THEREOF VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-04-21 US disclosed
US-20110028701-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF TOYOBO MC CORPORATION (JP) 2011-02-03 US disclosed
US-20110028701-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF TOYOBO MC CORPORATION (JP) 2011-02-03 US disclosed
US-7880037-B2 Phosphonium supported triphenylphosphine; for controlling solubility of a molecule; oxidation of Cinnamyl Alcohol using above catalyst system VALORISATION-RECHERCHE, LIMITED PARTNERSHIP (CA) 2011-02-01 US disclosed
US-7820802-B2 Azodicarboxylic acid bis(2-alkoxyethyl) ester compound, and production intermediate thereof TOYOBO MC CORPORATION (JP) 2010-10-26 US disclosed
US-7820802-B2 Azodicarboxylic acid bis(2-alkoxyethyl) ester compound, and production intermediate thereof TOYOBO MC CORPORATION (JP) 2010-10-26 US disclosed
US-20100048881-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF TOYO KASEI KOGYO CO., LTD. (JP) 2010-02-25 US disclosed
US-20100048881-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF TOYO KASEI KOGYO CO., LTD. (JP) 2010-02-25 US disclosed
EP-2112136-A1 BIS(2-ALKOXYETHYL) AZODICARBOXYLATE ESTER COMPOUND AND INTERMEDIATE FOR PRODUCTION OF THE SAME TOYO KASEI KOGYO COMPANY LIMITED (JP) 2009-10-28 EP disclosed
US-20070197477-A1 PHOSPHONIUM SALTS DERIVATIVES VALORISATION-RECHERECHE (CA) 2007-08-23 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 (4 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-20110028701-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF CPS1, MCCC2, PC POLB 127/4885ALDH1A1 554/4885HPGD 1557/4885
US-20070197477-A1 PHOSPHONIUM SALTS DERIVATIVES PI4K2A, PIP4K2A, PI4K2B POLB 1291/4885ALDH1A1 3806/4885HPGD 3362/4885
US-20110092683-A1 PHOSPHONIUM SALTS DERIVATIVES AND USES THEREOF PI4K2A, PIP4K2A, PI4K2B POLB 1264/4885ALDH1A1 3468/4885HPGD 2667/4885
US-20100048881-A1 AZODICARBOXYLIC ACID BIS(2-ALKOXYETHYL) ESTER COMPOUND, AND PRODUCTION INTERMEDIATE THEREOF CPS1, MCCC2, PC POLB 127/4885ALDH1A1 554/4885HPGD 1557/4885

“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.