SCHEMBL6790953

SCHEMBL6790953

O=C(O)NCC#Cc1ccc(Br)cn1

nearest known ligand 0.41

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.41
KDM4E B2RXH2 1/20 0.41
TSHR P16473 1/20 0.39
RAB9A P51151 5/20 0.39
NPC1 O15118 4/20 0.39
GRM5 P41594 4/20 0.37
TP53 P04637 1/20 0.37
MAPK1 P28482 1/20 0.37
GAA P10253 1/20 0.35
LMNA P02545 1/20 0.35
FFAR1 O14842 1/20 0.34
FFAR4 Q5NUL3 1/20 0.34

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
SCHEMBL6789320 0.88 ACACB (0.41) ALDH1A1KDM4ETSHRRAB9ANPC1
SCHEMBL31017536 0.81 PTPN11 (0.48) RAB9ANPC1
SCHEMBL6789803 0.81 PTPN11 (0.48) RAB9ANPC1
SCHEMBL6795777 0.80 LMNA (0.44) ALDH1A1KDM4ERAB9ANPC1GAA
SCHEMBL25234028 0.78 MMP2 (0.41) ALDH1A1GRM5FFAR1FFAR4
SCHEMBL25239210 0.78 MMP2 (0.41) ALDH1A1GRM5FFAR1FFAR4
SCHEMBL6408537 0.75 HPGD (0.41) ALDH1A1KDM4ETSHRRAB9ANPC1
SCHEMBL4764055 0.75 GBA1 (0.43) ALDH1A1KDM4ERAB9ANPC1GRM5
SCHEMBL4521816 0.75 ALDH1A1 (0.37) ALDH1A1KDM4ETSHRRAB9ANPC1
SCHEMBL4764093 0.72 KDM4E (0.35) ALDH1A1KDM4ETSHRRAB9ANPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023113457-A1 NOVEL COMPOUND FOR DEGRADING TARGET PROTEIN OR POLYPEPTIDE BY USING POLYUBIQUITINATION (주)프레이저테라퓨틱스 2023-06-22 WO disclosed
US-11230543-B2 Biaryl monobactam compounds and methods of use thereof for the treatment of bacterial infections MERCK SHARP & DOHME CORP. (US) 2022-01-25 US disclosed
EP-3390357-B1 BIARYL MONOBACTAM COMPOUNDS FOR THE TREATMENT OF BACTERIAL INFECTIONS MERCK SHARP & DOHME (US) 2021-11-10 EP disclosed
US-20200361928-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS MERCK SHARP & DOHME CORP. (US) 2020-11-19 US disclosed
US-20180339983-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS MERCK SHARP & DOHME CORP. (US) 2018-11-29 US disclosed
EP-3390357-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS Merck Sharp & Dohme Corp. (US) 2018-10-24 EP disclosed
WO-2017106064-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS MERCK SHARP & DOHME CORP. (US) 2017-06-22 WO disclosed
US-6706885-B2 HYDROGENATION OF PROTECTED 2,5-DI-(3'-AMINOPROP-1-YNYL) PYRIDINES AND DEPROTECTING TO FORM 2,5-DI-(3'-AMINOPROPYL)-PYRIDINES MERCK & CO., INC. 2004-03-16 US disclosed
US-20030004353-A1 Process for preparing integrin antagonist intermediates MERCK SHARP & DOHME CORP. 2003-01-02 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-20180339983-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS BMX, BTK, ABCB11 ALDH1A1 2180/4885KDM4E 2632/4885TSHR 4118/4885
US-20030004353-A1 Process for preparing integrin antagonist intermediates ITGA5, ITGAV, ITGA2 ALDH1A1 1526/4885KDM4E 2000/4885TSHR 555/4885
US-11230543-B2 Biaryl monobactam compounds and methods of use thereof for the treatment of bacterial infections SQLE, ABCB11, BMX ALDH1A1 2100/4885KDM4E 2926/4885TSHR 4082/4885
US-20200361928-A1 BIARYL MONOBACTAM COMPOUNDS AND METHODS OF USE THEREOF FOR THE TREATMENT OF BACTERIAL INFECTIONS ABCB11, SQLE, BMX ALDH1A1 2241/4885KDM4E 2946/4885TSHR 4015/4885

“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.