SCHEMBL5131491

SCHEMBL5131491

O=C(O)CC1CCCS1(=O)=O

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 1/20 0.33
ITGB2 P05107 1/20 0.33
ITGB1 P05556 1/20 0.33
ITGAV P06756 1/20 0.33
ITGA2B P08514 1/20 0.33
ITGA5 P08648 1/20 0.33
ITGB5 P18084 1/20 0.33
ITGAL P20701 1/20 0.33
SLC6A12 P48065 5/20 0.32
SLC6A11 P48066 5/20 0.32
SLC6A13 Q9NSD5 5/20 0.32
SLC6A1 P30531 2/20 0.32
GABRA5 P31644 2/20 0.32
GABRB2 P47870 2/20 0.32
ALDH1A1 P00352 1/20 0.32
POLB P06746 1/20 0.32
MAPT P10636 1/20 0.32
TDP1 Q9NUW8 1/20 0.32
GABRA1 P14867 1/20 0.32
GABRR1 P24046 1/20 0.32

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
SCHEMBL15260622 0.81
SCHEMBL16026537 0.79 FOLH1 (0.36) ALDH1A1POLBTDP1L3MBTL1
SCHEMBL5131494 0.78 SLC6A12 (0.32) SLC6A12SLC6A11SLC6A13SLC6A1GABRA5
SCHEMBL16026462 0.76 UGT2B7 (0.38) ALDH1A1POLBTDP1L3MBTL1
SCHEMBL21797995 0.75
SCHEMBL16026510 0.74 LMNA (0.41) ALDH1A1POLBTDP1L3MBTL1FFAR1
SCHEMBL16026606 0.74 LMNA (0.41) ALDH1A1POLBTDP1L3MBTL1FFAR1
SCHEMBL18205525 0.72
SCHEMBL21798369 0.71
SCHEMBL29041341 0.71 ALDH1A1 (0.43) SLC6A12SLC6A11SLC6A13SLC6A1GABRA5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080161325-A1 e.g. N1-[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(butylsulfonyl)-N1-(3-ethylbenzyl)-D-alaninamide dihydrochloride; inhibitors of amyloid beta-secretase enzyme; neurodegenerative diseases: Alzheimer's, Parkinson's diseases, Down's syndrome ELAN PHARMACEUTICALS, INC. 2008-07-03 US claimed
US-7294642-B2 1,3-Diamino-2-hydroxypropane pro-drug derivatives ELAN PHARMACEUTICALS, INC. (US) 2007-11-13 US claimed
EP-4251622-A1 AROMATIC BRIDGED RING AMIDE DERIVATIVES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION F. Hoffmann-La Roche AG (CH) 2023-10-04 EP disclosed
CN-116323620-A Aromatic bridged cyclic amide derivatives for the treatment and prevention of hepatitis b virus infection 豪夫迈·罗氏有限公司 2023-06-23 CN disclosed
WO-2022112205-A1 AROMATIC BRIDGED RING AMIDE DERIVATIVES FOR THE TREATMENT AND PROPHYLAXIS OF HEPATITIS B VIRUS INFECTION F. HOFFMANN-LA ROCHE AG (CH) 2022-06-02 WO disclosed
US-4543221-A MELT SPINNING WITH POLYOL PLASTICIZER, HYDROLYSIS, PLASTICIZING AND DRYING CD MEDICAL, INC. (US) 1985-09-24 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 (1 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-20080161325-A1 e.g. N1-[3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-3-(butylsulfonyl)-N1-(3-ethylbenzyl)-D-alaninamide dihydrochloride; inhibitors of amyloid beta-secretase enzyme; neurodegenerative diseases: Alzheimer's, Parkinson's diseases, Down's syndrome BACE1, APP, BACE2 ITGB3 4079/4885ITGB2 3932/4885ITGB1 3711/4885

“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.