SCHEMBL453959

SCHEMBL453959

BrC(CCOCCC(Br)Cc1ccccc1)Cc1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EPHX1 P07099 2/20 0.41
TSHR P16473 2/20 0.39
TAAR1 Q96RJ0 4/20 0.39
SLC6A2 P23975 2/20 0.39
SIGMAR1 Q99720 2/20 0.39
MAOA P21397 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39
CYP2A6 P11509 1/20 0.39
ADORA2A P29274 1/20 0.39
ADORA1 P30542 1/20 0.39
CYP1A2 P05177 1/20 0.38
SLC18A2 Q05940 1/20 0.36
ANPEP P15144 1/20 0.36
CYP2D6 P10635 1/20 0.36
SRR Q9GZT4 1/20 0.36
TRPA1 O75762 1/20 0.36
ALDH1A1 P00352 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
SCHEMBL2581115 0.88 EPHX1 (0.39) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL28990363 0.85 CSNK1E (0.37) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL7252952 0.79 EPHX1 (0.55) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL9456004 0.78 TDP1 (0.46) EPHX1TAAR1SLC6A2SIGMAR1MAOA
SCHEMBL6682088 0.78 TDP1 (0.46) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL106765 0.78 EPHX1 (0.44) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL5322507 0.77 SLC6A4 (0.50) TAAR1SLC6A4CYP1A2CYP2D6ALDH1A1
Hydrogen Sulfide SCHEMBL9623454 0.77 EPHX1 (0.52) EPHX1TSHRTAAR1SLC6A2SIGMAR1
SCHEMBL8746113 0.77 SIGMAR1 (0.46) EPHX1TAAR1SLC6A2SIGMAR1MAOA
SCHEMBL4389864 0.77 TRPA1 (0.45) EPHX1TSHRTAAR1SLC6A2SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2024116789-A1 LUBRICATING OIL COMPOSITION 出光興産株式会社 2024-06-06 WO disclosed
WO-2024080214-A1 METHOD FOR PRODUCING α-OLEFIN POLYMER 出光興産株式会社 2024-04-18 WO disclosed
EP-3251678-B1 BENZOXABOROLE DERIVATIVES FOR TREATING BACTERIAL INFECTIONS ANACOR PHARMACEUTICALS INC (US) 2021-10-20 EP disclosed
US-11008345-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2021-05-18 US disclosed
CN-108610356-B Benzoxaborole derivatives for the treatment of bacterial infections 阿纳科制药公司 2021-02-26 CN disclosed
US-10927078-B2 Modulators of indoleamine 2,3-dioxygenase GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2021-02-23 US disclosed
US-20200165201-A1 MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE GLAXOSMITHKLINE INTELLECTUAL PROPERTY DEVELOPMENT LIMITED (GB) 2020-05-28 US disclosed
EP-3645520-A1 MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE GlaxoSmithKline Intellectual Property Development Limited (GB) 2020-05-06 EP disclosed
CN-110709391-A Modulators of indoleamine2, 3-dioxygenase 葛兰素史克知识产权开发有限公司 2020-01-17 CN disclosed
US-20190345173-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, LLC 2019-11-14 US disclosed
EP-1259501-A2 METHOD FOR THE PREPARATION OF CITALOPRAM H. Lundbeck A/S (DK) 2002-11-27 EP disclosed
WO-2002076440-A2 METHODS OF TREATING ALZHEIMER'S DISEASE WITH PIPERIDIN DERIVATES ELAN PHARMACEUTICALS, INC. (US) 2002-10-03 WO disclosed
US-6420574-B1 2002-07-16 US disclosed
US-6420574-B2 REACTING 1-(4-FLUOROPHENYL)-1,3-DIHYDROISOBENZOFURAN-5-CARBONITRILE WITH SUBSTITUTED ALKYL HALIDE/SULFONATE; CHEMICAL INTERMEDIATE CONVERTED TO AMINE; ANTIDEPRESSANT; AVOIDS BY-PRODUCT FORMATION H. LUNDBECK A/S (DK) 2002-07-16 US disclosed
US-20010027256-A1 Method for the preparation of citalopram H. LUNDBECK A/S (DK) 2001-10-04 US disclosed
WO-2001043525-A2 METHOD FOR THE PREPARATION OF CITALOPRAM H. LUNDBECK A/S (DK) 2001-06-21 WO disclosed
EP-1099692-A1 N,N-SUBSTITUTED CYCLIC AMINE DERIVATIVES Eisai Co., Ltd. (JP) 2001-05-16 EP disclosed
EP-0863875-A1 NEW 4-(OXYALKOXYPHENYL)-3-OXY-PIPERIDINES FOR TREATING HEART AND KIDNEY INSUFFICIENCY F. HOFFMANN-LA ROCHE AG (CH) 1998-09-16 EP disclosed
WO-1997009311-A1 NEW 4-(OXYALKOXYPHENYL)-3-OXY-PIPERIDINES FOR TREATING HEART AND KIDNEY INSUFFICIENCY F. HOFFMANN-LA ROCHE AG (CH) 1997-03-13 WO disclosed
US-5606078-A ANTIHYPERTENSIVE AGENTS CIBA-GEIGY CORPORATION (US) 1997-02-25 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 (5 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-20200165201-A1 MODULATORS OF INDOLEAMINE 2,3-DIOXYGENASE IDO1, IDO2, TPH1 EPHX1 1420/4885TSHR 2782/4885TAAR1 1418/4885
US-10927078-B2 Modulators of indoleamine 2,3-dioxygenase IDO1, IDO2, TPH1 EPHX1 1420/4885TSHR 2782/4885TAAR1 1418/4885
US-20010027256-A1 Method for the preparation of citalopram CRHR1, CRHR2, MC3R EPHX1 3148/4885TSHR 293/4885TAAR1 220/4885
US-11008345-B2 Boron-containing small molecules BCL6B, BTD, BROX EPHX1 2729/4885TSHR 2857/4885TAAR1 3705/4885
US-20190345173-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX EPHX1 2729/4885TSHR 2857/4885TAAR1 3705/4885

“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.