SCHEMBL3279977

SCHEMBL3279977

Cc1cc(C)c(-n2nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[n+]2[O-])cc1C

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.38
GPR35 Q9HC97 1/20 0.38
TDP1 Q9NUW8 4/20 0.38
HTT P42858 3/20 0.38
MITF O75030 3/20 0.38
L3MBTL1 Q9Y468 2/20 0.38
LMNA P02545 2/20 0.38
CYP1A2 P05177 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
MAPT P10636 5/20 0.37
POLB P06746 1/20 0.37
TXNRD1 Q16881 1/20 0.36
TXNRD3 Q86VQ6 1/20 0.36
TXNRD2 Q9NNW7 1/20 0.36
HSP90AA1 P07900 1/20 0.36
PKM P14618 1/20 0.36
HPGD P15428 1/20 0.36

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
SCHEMBL3278070 0.87 MEN1 (0.41) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL3282839 0.87 MEN1 (0.41) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL3279057 0.85 ALDH1A1 (0.49) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL3279546 0.83 GAA (0.46) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL7896771 0.81 ALDH1A1 (0.36) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL3277947 0.80 MEN1 (0.41) ALDH1A1GPR35HTTMITFL3MBTL1
SCHEMBL3279562 0.79 ALDH1A1 (0.43) ALDH1A1TDP1HTTL3MBTL1LMNA
SCHEMBL3279173 0.78 ALDH1A1 (0.47) ALDH1A1GPR35TDP1HTTMITF
SCHEMBL3283459 0.77 HSP90AA1 (0.44) ALDH1A1TDP1HTTMITFL3MBTL1
SCHEMBL3280398 0.76 TDP1 (0.46) ALDH1A1TDP1HTTMITFL3MBTL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7705034-B2 Vinylogous acid derivatives HOFFMANN-LA ROCHE INC. (US) 2010-04-27 US disclosed
US-7700196-B2 Method for producing carbonyl group-containing organosilicon compounds WACKER CHEMIE AG (DE) 2010-04-20 US disclosed
US-20080096953-A1 Vinylogous acid derivatives HOFFMANN-LA ROCHE INC. 2008-04-24 US disclosed
US-20070129520-A1 High yield of 2-formylethyldimethylsilanol-modified polydimethylsiloxane obtained by the continuous process of oxidizing 3-hydroxypropyldimethylsilanol-modified corresponding polymer using Tempoas an oxidation catalyst and air or oxygen as oxidizer in an aqueous dispersion; industrial scale; low cost WACKER CHEMIE AG (DE) 2007-06-07 US disclosed
US-20060217281-A1 Oxidation system containing a macrocyclic metal complex, the production thereof and its use LANXESS B.V. (NL) 2006-09-28 US disclosed
US-6297403-B1 OXIDATION OF A (DI)ARYL METHANE OR METHYLENE DERIVATIVE IN PRESENCE OF AN AMINE OXIDE OR HYDROXYAMINE DERIVATIVE MEDIATOR; BY-PRODUCT INHIBITION Consortium für elektrochemische Industrie GmbH (DE) 2001-10-02 US disclosed
US-6169213-B1 REACTING A HETEROARYL METHANOL WITH AN OXIDANT AND A MEDIATOR CONTAINING AMINO OXIDE GROUP TO FORM HETEROARYL ALDEHYDE OR A HETEROARYL KETONE Consortium f{umlaut over (u)}r elektrochemische Industrie GmbH (DE) 2001-01-02 US disclosed
US-6069282-A REACTION OF VINYL-, ALKYNYL- OR ARYL-METHANOLS WITH THE AID OF A MEDIATOR AND AN OXIDANT, WHEREIN THE MEDIATOR IS SELECTED FROM THE GROUP OF THE ALIPHATIC, CYCLOALIPHATIC, HETEROCYCLIC OR AROMATIC NO OR NOH CONTAINING COMPOUNDS CONSORTIUM FUR ELEKTROCHEMISCHE INDUSTRIE GMBH (DE) 2000-05-30 US disclosed
US-6023000-A Process for the preparation of aldehydes and ketones Consortium fur elektrochemisch Industrie GmbH (DE) 2000-02-08 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-20080096953-A1 Vinylogous acid derivatives CMA1, TPSG1, GAA ALDH1A1 334/4885GPR35 1887/4885TDP1 2472/4885

“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.