SCHEMBL3413673

SCHEMBL3413673

CC(C)(C)c1ccc(-c2nn[nH]n2)cc1

nearest known ligand 0.96

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
XDH P47989 7/20 0.96
ADH5 P11766 1/20 0.67
EPHX2 P34913 1/20 0.63
NR1H4 Q96RI1 1/20 0.63
RPA1 P27694 1/20 0.58
ATM Q13315 1/20 0.58
TP53 P04637 3/20 0.58
NPC1 O15118 1/20 0.58
RAB9A P51151 1/20 0.58
NPSR1 Q6W5P4 1/20 0.58
HIPK1 Q86Z02 1/20 0.53
HIPK2 Q9H2X6 1/20 0.53
HIPK3 Q9H422 1/20 0.53
ALDH1A1 P00352 2/20 0.53
CYP19A1 P11511 1/20 0.50
CYP2C9 P11712 1/20 0.50
CYP2C19 P33261 1/20 0.50

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
SCHEMBL9984638 0.83 ADH5 (0.95) XDHADH5RPA1ATMTP53
SCHEMBL23987210 0.82 XDH (0.68) XDHADH5EPHX2NR1H4RPA1
SCHEMBL3121482 0.81 ADH5 (0.67) XDHADH5EPHX2RPA1ATM
SCHEMBL12449577 0.79 XDH (0.63) XDHADH5EPHX2NR1H4ALDH1A1
SCHEMBL2667739 0.78 ADH5 (0.75) XDHADH5RPA1ATMTP53
SCHEMBL9969399 0.77 TP53 (0.67) XDHADH5EPHX2NR1H4RPA1
SCHEMBL19558166 0.77 XDH (0.60) XDHADH5RPA1ATMTP53
SCHEMBL762116 0.76 ADH5 (0.79) XDHADH5RPA1ATMTP53
SCHEMBL12458921 0.75 XDH (0.58) XDHADH5EPHX2NR1H4TP53
SCHEMBL24784120 0.74 XDH (0.57) XDHADH5RPA1ATMTP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220388962-A1 MOLECULES THAT BIND TO TDP-43 FOR THE TREATMENT OF AMYOTROPHIC LATERAL SCLEROSIS AND RELATED DISORDERS FOX CHASE CHEMICAL DIVERSITY CENTER INC. 2022-12-08 US disclosed
US-20210338610-A1 AMINO-ARYL-BENZAMIDE COMPOUNDS AND METHODS OF USE THEREOF HEPANOVA, INC. 2021-11-04 US disclosed
US-11034648-B2 Cystobactamide derivatives HELMHOLTZ-ZENTRUM FÜR (DE) 2021-06-15 US disclosed
US-11000491-B2 Amino-aryl-benzamide compounds and methods of use thereof HEPANOVA, INC. (US) 2021-05-11 US disclosed
WO-2021035101-A1 MOLECULES THAT BIND TO TDP-43 FOR THE TREATMENT OF AMYOTROPHIC LATERAL SCLEROSIS AND RELATED DISORDERS BIOHAVEN THERAPEUTICS LTD. (US) 2021-02-25 WO disclosed
US-20200190020-A1 NOVEL CYSTOBACTAMIDE DERIVATIVES Helmholtz-Zentrum für Infektionsforschung GmbH (DE) 2020-06-18 US disclosed
US-20180194799-A1 BETUIN DERIVATIVES FOR PREVENTING OR TREATING HIV INFECTIONS GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2018-07-12 US disclosed
US-20180194799-A1 BETUIN DERIVATIVES FOR PREVENTING OR TREATING HIV INFECTIONS GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED (GB) 2018-07-12 US disclosed
US-9169246-B2 Pyrazoloquinolinone derivatives, preparation thereof and therapeutic use thereof SANOFI (FR) 2015-10-27 US disclosed
US-20140235616-A1 PYRAZOLOQUINOLINONE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF SANOFI (FR) 2014-08-21 US disclosed
CN-101663617-B Photosensitive resin composition, dry film and processed product using the same MITSUI CHEMICALS INC 2013-05-08 CN disclosed
US-20130079337-A1 PYRAZOLOQUINOLINONE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF SANOFI (FR) 2013-03-28 US disclosed
US-8361605-B2 Photosensitive resin composition, dry film, and processed product made using the same MITSUI CHEMICALS, INC. (JP) 2013-01-29 US disclosed
US-20110183958-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. 2011-07-28 US disclosed
US-20100256109-A1 Azetidines As EP2 Antagonists SKERRATT SARAH ELIZABETH 2010-10-07 US disclosed
US-20100116532-A1 PHOTOSENSITIVE RESIN COMPOSITION, DRY FILM, AND PROCESSED PRODUCT MADE USING THE SAME MITSUI CHEMICALS, INC. (JP) 2010-05-13 US disclosed
CN-101663617-A Photosensitive resin composition, dry film and processed product using the same MITSUI CHEMICALS INC 2010-03-03 CN disclosed
US-20090291945-A1 CYSTEINE PROTEASE INHIBITORS TEIJIN PHARMA LIMITED (JP) 2009-11-26 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 (11 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-11034648-B2 Cystobactamide derivatives CTH, CBS, SLC7A11 XDH 932/4885ADH5 3170/4885EPHX2 3440/4885
US-20220388962-A1 MOLECULES THAT BIND TO TDP-43 FOR THE TREATMENT OF AMYOTROPHIC LATERAL SCLEROSIS AND RELATED DISORDERS TARDBP, TDP1, TDP2 XDH 4414/4885ADH5 4408/4885EPHX2 4745/4885
US-20090291945-A1 CYSTEINE PROTEASE INHIBITORS CTSE, SPINT2, CTSF XDH 1759/4885ADH5 4469/4885EPHX2 2557/4885
US-20100256109-A1 Azetidines As EP2 Antagonists PTGER2, PTGER1, PTGDR2 XDH 2554/4885ADH5 1375/4885EPHX2 330/4885
US-20130079337-A1 PYRAZOLOQUINOLINONE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF CYP11B2, COQ8A, CYP1A2 XDH 122/4885ADH5 720/4885EPHX2 3083/4885
US-20140235616-A1 PYRAZOLOQUINOLINONE DERIVATIVES, PREPARATION THEREOF AND THERAPEUTIC USE THEREOF CYP11B2, CYP1A2, COQ8A XDH 115/4885ADH5 773/4885EPHX2 3141/4885
US-20180194799-A1 BETUIN DERIVATIVES FOR PREVENTING OR TREATING HIV INFECTIONS BET1, PGGT1B, RABGGTB XDH 892/4885ADH5 617/4885EPHX2 3545/4885
US-20200190020-A1 NOVEL CYSTOBACTAMIDE DERIVATIVES CTH, CBS, SLC7A11 XDH 1246/4885ADH5 3696/4885EPHX2 3569/4885
US-20110183958-A1 AZETIDINE DERIVATIVES AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE SCD, SCD5, FADS2 XDH 1349/4885ADH5 217/4885EPHX2 2736/4885
US-11000491-B2 Amino-aryl-benzamide compounds and methods of use thereof AADAC, GOT2, ABAT XDH 497/4885ADH5 130/4885EPHX2 2514/4885
US-20210338610-A1 AMINO-ARYL-BENZAMIDE COMPOUNDS AND METHODS OF USE THEREOF AADAC, GOT2, ABAT XDH 497/4885ADH5 130/4885EPHX2 2514/4885

“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.