SCHEMBL7088682

SCHEMBL7088682

CCc1ccc(C)cc1[N+](=O)[O-]

nearest known ligand 0.64

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.64
CYP3A4 P08684 2/20 0.64
PDK1 Q15118 1/20 0.53
GPR35 Q9HC97 1/20 0.48
KAT2B Q92831 3/20 0.47
MEN1 O00255 1/20 0.45
RAB9A P51151 1/20 0.45
KMT2A Q03164 1/20 0.45
ALDH1A1 P00352 4/20 0.45
L3MBTL1 Q9Y468 2/20 0.45
MAPT P10636 2/20 0.45
CYP1A2 P05177 2/20 0.45
CYP2C9 P11712 2/20 0.45
CYP2C19 P33261 2/20 0.45
TDP1 Q9NUW8 1/20 0.45
LMNA P02545 2/20 0.44
S1PR4 O95977 1/20 0.44
MAPK1 P28482 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
ACHE P22303 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
SCHEMBL12737470 0.89 TSHR (0.60) TSHRCYP3A4PDK1GPR35KAT2B
SCHEMBL95376 0.86 TSHR (0.62) TSHRCYP3A4GPR35KAT2BMEN1
SCHEMBL27576624 0.85 TSHR (0.60) TSHRCYP3A4GPR35KAT2BMEN1
SCHEMBL95377 0.85 TSHR (0.60) TSHRCYP3A4PDK1GPR35KAT2B
SCHEMBL31239052 0.85 TSHR (0.60) TSHRCYP3A4GPR35KAT2BMEN1
SCHEMBL4034840 0.85 TSHR (0.60) TSHRCYP3A4PDK1GPR35KAT2B
SCHEMBL12090352 0.85 TSHR (0.60) TSHRCYP3A4GPR35KAT2BMEN1
SCHEMBL13970849 0.85 TSHR (0.60) TSHRCYP3A4GPR35KAT2BMEN1
SCHEMBL7193090 0.84 TSHR (0.64) TSHRCYP3A4PDK1GPR35KAT2B
SCHEMBL9187968 0.83 TSHR (0.58) TSHRCYP3A4GPR35KAT2BMEN1

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180208587-A1 TETRAHYDROQUINOLINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATMENT OF DISEASE LYCERA CORPORATION 2018-07-26 US disclosed
EP-3344600-A1 MOLECULES HAVING PESTICIDAL UTILITY, AND INTERMEDIATES, COMPOSITIONS, AND PROCESSES, RELATED THERETO Dow Agrosciences LLC (US) 2018-07-11 EP disclosed
US-20180111922-A1 DIHYDRO-2H-BENZO[b][1,4]OXAZINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATEMENT OF DISEASE LYCERA CORPORATION 2018-04-26 US disclosed
US-9896441-B2 Tetrahydroquinoline sulfonamide and related compounds for use as agonists of RORγ and the treatment of disease LYCERA CORPORATION (US) 2018-02-20 US disclosed
US-9832880-B2 Electronic apparatus and method for manufacturing the same Innolux Corporation (TW) 2017-11-28 US disclosed
WO-2017193023-A1 ANTIMICROBIALS AND METHODS OF MAKING AND USING SAME MELINTA THERAPEUTICS, INC. (US) 2017-11-09 WO disclosed
US-20170183331-A1 TETRAHYDROQUINOLINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATMENT OF DISEASE WILMINGTON TRUST, NATIONAL ASSOCIATION 2017-06-29 US disclosed
WO-2017040194-A1 MOLECULES HAVING PESTICIDAL UTILITY, AND INTERMEDIATES, COMPOSITIONS, AND PROCESSES, RELATED THERETO DOW AGROSCIENCES LLC (US) 2017-03-09 WO disclosed
US-20170007686-A1 Adoptive Cellular Therapy Using an Agonist of Retinoic Acid Receptor-Related Orphan Receptor Gamma & Related Therapeutic Methods WILMINGTON TRUST, NATIONAL ASSOCIATION 2017-01-12 US disclosed
US-9409926-B2 Chiral 4-boronophenylalanine (BPA) derivative and method for producing same, and method for producing 18F-labeled BPA using said derivative STELLA PHARMA CORPORATION; OSAKA PREFECTURE UNIVERSITY PUBLIC CORPORATION (JP) 2016-08-09 US disclosed
US-7973030-B2 Benzothiazepine and benzothiepine compounds ASAHI KASEI PHARMA CORPORATION (JP) 2011-07-05 US disclosed
US-20100112619-A1 LIGAND-CONTAINING MICELLES AND USES THEREOF GRAHAM RONALD J 2010-05-06 US disclosed
US-7655642-B2 e.g. 7-bromo-23-methoxy-12-oxo-10,11,12,13,14,15,16,17,18,19-decahydro-5H-1,21-(ethanediylidene)pyrido[4,3-b][6,1,10,13]benzoxatriazacyclooctadecine-4-carbonitrile; tyrosine kinase, angiogenesis inhibitor; growth factors (epidermal, fibroblast, platelet, endothelial) antagonist; antiproliferative agent JANSSEN PHARMACEUTICA N.V. (BE) 2010-02-02 US disclosed
EP-1970377-A1 LINCOMYCIN DERIVATIVE AND ANTIBACTERIAL AGENT CONTAINING THE SAME AS ACTIVE INGREDIENT MEIJI SEIKA KAISHA LTD. (JP) 2008-09-17 EP disclosed
US-20080139601-A1 e.g. 7-bromo-23-methoxy-12-oxo-10,11,12,13,14,15,16,17,18,19-decahydro-5H-1,21-(ethanediylidene)pyrido[4,3-b][6,1,10,13]benzoxatriazacyclooctadecine-4-carbonitrile; tyrosine kinase, angiogenesis inhibitor; growth factors (epidermal, fibroblast, platelet, endothelial) antagonist; antiproliferative agent JANSSEN PHARMACEUTICA N.V. (BE) 2008-06-12 US disclosed
US-20070190041-A1 Novel benzothiazepine and bensothiepine compounds ASHAI KASEI PHARAMA CORPORATION (JP) 2007-08-16 US disclosed
EP-1097118-B1 ALKYLATION PROCESS ALBEMARLE CORP (US) 2003-07-30 EP disclosed
EP-1097118-A1 ALKYLATION PROCESS ALBEMARLE CORPORATION (US) 2001-05-09 EP disclosed
US-6100437-A ALKYLATION IS CARRIED OUT AT A LOWER TEMPERATURE AND A MIXED SODIUM-POTASSIUM CATALYST IS USED AT A HIGHER CONCENTRATION THAN HERETOFORE; INSOLUBLE TAR IS VISUALLY UNDETECTABLE, AND THE PRESENCE OF COLORED SOLUBLE BYPRODUCTS IS REDUCED ALBEMARLE CORPORATION (US) 2000-08-08 US disclosed
WO-2000002835-A1 ALKYLATION PROCESS ALBEMARLE CORPORATION (US) 2000-01-20 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 (6 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-20180111922-A1 DIHYDRO-2H-BENZO[b][1,4]OXAZINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATEMENT OF DISEASE RORB, RORA, RORC TSHR 1207/4885CYP3A4 502/4885PDK1 1763/4885
US-20170007686-A1 Adoptive Cellular Therapy Using an Agonist of Retinoic Acid Receptor-Related Orphan Receptor Gamma & Related Therapeutic Methods RORC, RORA, RORB TSHR 292/4885CYP3A4 2801/4885PDK1 3571/4885
US-20170183331-A1 TETRAHYDROQUINOLINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATMENT OF DISEASE RORA, RORB, RORC TSHR 412/4885CYP3A4 706/4885PDK1 3121/4885
US-20180208587-A1 TETRAHYDROQUINOLINE SULFONAMIDE AND RELATED COMPOUNDS FOR USE AS AGONISTS OF RORy AND THE TREATMENT OF DISEASE RORA, RORB, RORC TSHR 412/4885CYP3A4 706/4885PDK1 3121/4885
US-20080139601-A1 e.g. 7-bromo-23-methoxy-12-oxo-10,11,12,13,14,15,16,17,18,19-decahydro-5H-1,21-(ethanediylidene)pyrido[4,3-b][6,1,10,13]benzoxatriazacyclooctadecine-4-carbonitrile; tyrosine kinase, angiogenesis inhibitor; growth factors (epidermal, fibroblast, platelet, endothelial) antagonist; antiproliferative agent KDR, PDGFRB, NR1H2 TSHR 955/4885CYP3A4 341/4885PDK1 2003/4885
US-20070190041-A1 Novel benzothiazepine and bensothiepine compounds SLC10A1, GOT1, CES1 TSHR 2972/4885CYP3A4 562/4885PDK1 1676/4885

“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.