SCHEMBL12436736

SCHEMBL12436736

COc1cc(C(C)C)c([N+](=O)[O-])cc1OC

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.54
CYP3A4 P08684 2/20 0.54
KDM4E B2RXH2 1/20 0.54
MAPT P10636 1/20 0.54
ALOX15 P16050 1/20 0.54
PRKDC P78527 1/20 0.54
HSD17B10 Q99714 1/20 0.54
POLB P06746 1/20 0.49
TDP1 Q9NUW8 2/20 0.47
NPC1 O15118 2/20 0.47
CYP19A1 P11511 2/20 0.47
HTT P42858 1/20 0.46
L3MBTL1 Q9Y468 2/20 0.43
CYP2D6 P10635 1/20 0.43
PDK1 Q15118 1/20 0.43
LMNA P02545 1/20 0.42
TUBB4A P04350 1/20 0.42
TUBB P07437 1/20 0.42
TUBA3C P0DPH7 1/20 0.42
TUBA1B P68363 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
Ammonia Solution, Strong SCHEMBL27817247 0.98 ALDH1A1 (0.53) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL14206877 0.91 ALDH1A1 (0.46) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL16687486 0.88 TDP1 (0.43) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL12919856 0.86 TDP1 (0.42) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL3449786 0.86 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL7266614 0.86 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL6551658 0.86 CYP3A4 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL18650006 0.86 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL13351443 0.86 ALDH1A1 (0.51) ALDH1A1CYP3A4KDM4EMAPTALOX15
SCHEMBL9348477 0.84 ALDH1A1 (0.53) ALDH1A1CYP3A4KDM4EMAPTALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230322694-A1 COMPOUND SUMITOMO CHEMICAL CO., LTD (JP) 2023-10-12 US disclosed
WO-2023280934-A1 CAP ANALOG FOR THE 5'-END OF EUKARYOTIC MESSENGER RNAS WESTFÄLISCHE WILHELMS-UNIVERSITÄT (DE) 2023-01-12 WO disclosed
US-11325905-B2 Imidopiperidine compounds as inhibitors of human polynucleotide kinase phosphatase THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (CA) 2022-05-10 US disclosed
US-20200148675-A1 IMIDOPIPERIDINE COMPOUNDS AS INHIBITORS OF HUMAN POLYNUCLEOTIDE KINASE PHOSPHATASE THE GOVERNORS OF THE UNIVERSITY OF ALBERTA (CA) 2020-05-14 US disclosed
US-9598713-B2 Method for constructing functional nucleic acid molecule, and nucleic acid combination to be used in said method JAPANESE SCIENCE AND TECHNOLOGY AGENCY (JP) 2017-03-21 US disclosed
US-20160015835-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2016-01-21 US disclosed
US-9173966-B2 Luciferin derivatives from bicyclic reactants and aminothiol derivatives and methods of use thereof THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2015-11-03 US disclosed
US-20150118713-A1 METHOD FOR CONSTRUCTING FUNCTIONAL NUCLEIC ACID MOLECULE, AND NUCLEIC ACID COMBINATION TO BE USED IN SAID METHOD JAPAN SCIENCE AND TECHNOLOGY AGENCY (JP) 2015-04-30 US disclosed
US-20130287699-A1 Luciferin Derivatives from Bicyclic Reactants and Aminothiol Derivatives and Methods of Use Thereof THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2013-10-31 US disclosed
US-20110178281-A1 Photocleavable Linker Methods and Compositions THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2011-07-21 US disclosed
US-7923562-B2 Photocleavable linker methods and compositions THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2011-04-12 US disclosed
US-7871982-B2 Lincomycin derivatives and antimicrobial agents comprising the same as active ingredient MEIJI SEIKA KAISHA, LTD. (JP) 2011-01-18 US disclosed
US-20100022761-A1 PHOTOCLEAVABLE LINKER METHODS AND COMPOSITIONS THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2010-01-28 US disclosed
US-20100022761-A1 PHOTOCLEAVABLE LINKER METHODS AND COMPOSITIONS THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2010-01-28 US disclosed
US-20090156512-A1 potent activity against resistant pneumococci MEIJI SEIKA KAISHA, LTD. (JP) 2009-06-18 US disclosed
US-7304168-B2 Photo-caged fluorescent molecules BOARD OF REGENTS, UNIVERSITY OF TEXAS SYSTEM (US) 2007-12-04 US disclosed
WO-2007065032-A2 COMPOUNDS AND METHODS FOR INHIBITING VIRAL ENTRY THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2007-06-07 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 (8 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-20130287699-A1 Luciferin Derivatives from Bicyclic Reactants and Aminothiol Derivatives and Methods of Use Thereof GFPT1, QPCT, GLB1 ALDH1A1 3234/4885CYP3A4 759/4885KDM4E 4166/4885
US-20160015835-A1 LUCIFERIN DERIVATIVES FROM BICYCLIC REACTANTS AND AMINOTHIOL DERIVATIVES AND METHODS OF USE THEREOF GFPT1, QPCT, GLB1 ALDH1A1 3234/4885CYP3A4 759/4885KDM4E 4166/4885
US-11325905-B2 Imidopiperidine compounds as inhibitors of human polynucleotide kinase phosphatase PNKP, PPM1A, PPM1B ALDH1A1 4037/4885CYP3A4 4663/4885KDM4E 1648/4885
US-20200148675-A1 IMIDOPIPERIDINE COMPOUNDS AS INHIBITORS OF HUMAN POLYNUCLEOTIDE KINASE PHOSPHATASE PNKP, PPM1A, PPM1B ALDH1A1 4037/4885CYP3A4 4663/4885KDM4E 1648/4885
US-20110178281-A1 Photocleavable Linker Methods and Compositions NSUN2, RNGTT, METTL16 ALDH1A1 1111/4885CYP3A4 2188/4885KDM4E 254/4885
US-20100022761-A1 PHOTOCLEAVABLE LINKER METHODS AND COMPOSITIONS NSUN2, RNGTT, METTL16 ALDH1A1 1111/4885CYP3A4 2188/4885KDM4E 254/4885
US-20090156512-A1 potent activity against resistant pneumococci H4C1; H4C2; H4C3; H4C4; H4C5; H4C6; H4C8; H4C9; H4C11; H4C12; H4C13; H4C14; H4C15; H4C16, NAT1, NPM1 ALDH1A1 2976/4885CYP3A4 2690/4885KDM4E 3077/4885
US-20230322694-A1 COMPOUND RAD51, NR0B1, XRN2 ALDH1A1 1331/4885CYP3A4 431/4885KDM4E 2706/4885

“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.