SCHEMBL5129869

SCHEMBL5129869

Cn1cnnc1SC(C(=O)O)c1ccccc1

nearest known ligand 0.78

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.78
ALOX15 P16050 1/20 0.78
HSD17B10 Q99714 1/20 0.78
MEN1 O00255 2/20 0.65
KMT2A Q03164 2/20 0.65
L3MBTL1 Q9Y468 2/20 0.63
MAPT P10636 1/20 0.63
AURKB Q96GD4 1/20 0.53
CBLB Q13191 8/20 0.53
NPC1 O15118 1/20 0.48
RAB9A P51151 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
POLB P06746 1/20 0.47
TDP1 Q9NUW8 1/20 0.45

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
SCHEMBL881068 0.87 ALDH1A1 (1.00) ALDH1A1ALOX15HSD17B10MEN1KMT2A
SCHEMBL29626626 0.72 CBLB (0.80) CBLB
SCHEMBL28741763 0.72 CBLB (0.80) CBLB
SCHEMBL11007774 0.71 AURKB (0.72) ALDH1A1MEN1KMT2AMAPTAURKB
SCHEMBL29626661 0.71 CBLB (0.80) CBLB
SCHEMBL29626565 0.71 CBLB (0.80) CBLB
SCHEMBL10766956 0.69 ALDH1A1 (0.55) ALDH1A1ALOX15HSD17B10MEN1KMT2A
SCHEMBL645517 0.68 LMNA (0.65) ALDH1A1MEN1KMT2AL3MBTL1MAPT
SCHEMBL11013899 0.68 AURKB (0.66) ALDH1A1ALOX15HSD17B10MEN1KMT2A
SCHEMBL21687919 0.66 SRC (0.50) ALDH1A1KMT2AL3MBTL1AURKBNPC1

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 2 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 disclosed
US-7294642-B2 1,3-Diamino-2-hydroxypropane pro-drug derivatives ELAN PHARMACEUTICALS, INC. (US) 2007-11-13 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 ALDH1A1 2178/4885ALOX15 1385/4885HSD17B10 2072/4885

“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.