SCHEMBL453958

SCHEMBL453958

BrCCC(Cc1ccccc1)OC(CCBr)Cc1ccccc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.43
EPHX1 P07099 1/20 0.41
TRPA1 O75762 1/20 0.41
ALDH1A1 P00352 1/20 0.41
TSHR P16473 1/20 0.41
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
CPA1 P15085 1/20 0.37
SLC18A2 Q05940 1/20 0.36
ANPEP P15144 1/20 0.36
CYP2D6 P10635 1/20 0.36
CTSK P43235 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
SCHEMBL2581111 0.88 TDP1 (0.40) TDP1EPHX1TRPA1ALDH1A1TSHR
SCHEMBL28990365 0.85 TDP1 (0.38) TDP1EPHX1TRPA1ALDH1A1TSHR
SCHEMBL106764 0.83 EPHX1 (0.44) TDP1EPHX1TRPA1ALDH1A1TSHR
SCHEMBL11757844 0.82 PPARG (0.42) TDP1
SCHEMBL7889486 0.82 EPHX1 (0.52) EPHX1TRPA1TSHRTAAR1SLC6A2
SCHEMBL22122569 0.82 SIGMAR1 (0.47) EPHX1TRPA1TAAR1SLC6A2SIGMAR1
Ammonia Solution, Strong SCHEMBL15012391 0.80 EPHX1 (0.50) EPHX1TRPA1TSHRTAAR1SLC6A2
SCHEMBL11233017 0.79 ALDH1A1 (0.47) EPHX1ALDH1A1TAAR1SLC6A2SIGMAR1
SCHEMBL8750563 0.79 CTSK (0.50) EPHX1TRPA1TAAR1SLC6A2SIGMAR1
SCHEMBL4953348 0.78 CTSK (0.51) TAAR1SLC6A2SIGMAR1MAOASLC6A4

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 78 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
WO-2004104004-A2 TRIAZA-SPIRO COMPOUNDS AS NOCICEPTIN ANALOGUES AND USES THEREOF ZEALAND PHARMA A/S (DK) 2004-12-02 WO disclosed
WO-2004101585-A1 MACROLIDES SUBSTITUDED AT THE 4'-POSITION GLAXO GROUP LIMITED (GB) 2004-11-25 WO disclosed
EP-1463735-A1 IMIDAZO[2,1-B]-1,3,4-THIADIAZOLE SULFONAMIDES Aegera Therapeutics Inc. (CA) 2004-10-06 EP disclosed
US-6737425-B1 SUCH AS 1-((4-CYANO-5-METHYL-4-PHENYL)HEXYL)-4-(2-(4-FLUORO -PHENOXY)ETHYL)PIPERAZINE; NERVE SELECTIVE CALCIUM ANTAGONISTS EISAI CO., LTD. (JP) 2004-05-18 US disclosed
WO-2003051890-A1 IMIDAZO [2,1-B]-1,3,4-THIADIAZOLE SUFLONAMIDES AEGERA THERAPEUTICS INC. (CA) 2003-06-26 WO 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
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
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 (4 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 TDP1 1918/4885EPHX1 1420/4885TRPA1 2198/4885
US-10927078-B2 Modulators of indoleamine 2,3-dioxygenase IDO1, IDO2, TPH1 TDP1 1918/4885EPHX1 1420/4885TRPA1 2198/4885
US-11008345-B2 Boron-containing small molecules BCL6B, BTD, BROX TDP1 2952/4885EPHX1 2729/4885TRPA1 2267/4885
US-20190345173-A1 BORON-CONTAINING SMALL MOLECULES BCL6B, BTD, BROX TDP1 2952/4885EPHX1 2729/4885TRPA1 2267/4885

“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.