SCHEMBL5126044

SCHEMBL5126044

O=C(O)CSc1[nH]c(=O)nc2ccccc12

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KMT2A Q03164 4/20 0.54
▸ USP2 O75604 1/20 0.52
▸ CYP2C9 P11712 1/20 0.50
▸ MAPK1 P28482 1/20 0.49
▸ KDM4E B2RXH2 3/20 0.49
▸ PRNP P04156 1/20 0.49
▸ RXFP1 Q9HBX9 1/20 0.49
▸ MEN1 O00255 2/20 0.49
▸ ALDH1A1 P00352 4/20 0.48
▸ MAPT P10636 3/20 0.48
▸ HPGD P15428 1/20 0.48
▸ MAOB P27338 1/20 0.48
▸ GAA P10253 1/20 0.48
▸ SMN1; SMN2 Q16637 1/20 0.47
▸ LMNA P02545 1/20 0.46
▸ PKM P14618 1/20 0.46
▸ L3MBTL1 Q9Y468 1/20 0.46
▸ CYP1A2 P05177 1/20 0.46
▸ HIF1A Q16665 1/20 0.46
▸ PARP1 P09874 1/20 0.46

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
SCHEMBL13381566 0.77 HPGD (0.77) KMT2AMAPK1KDM4ERXFP1MEN1
SCHEMBL32688248 0.73 ALDH1A1 (0.55) KMT2ACYP2C9KDM4ERXFP1MEN1
SCHEMBL29770390 0.70 KMT2A (1.00) KMT2AMEN1ALDH1A1HPGDSMN1; SMN2
SCHEMBL3515244 0.70 KMT2A (1.00) KMT2AMEN1ALDH1A1HPGDSMN1; SMN2
SCHEMBL32688395 0.70 KDM4E (0.62) KMT2AKDM4EALDH1A1MAPTHPGD
SCHEMBL14010913 0.68 TGM2 (0.75) KMT2AUSP2MAPK1MEN1ALDH1A1
SCHEMBL6892230 0.68 CYP2C9 (0.77) KMT2AUSP2CYP2C9KDM4EPRNP
SCHEMBL9379905 0.68 CYP2C9 (0.68) KMT2AUSP2CYP2C9KDM4EPRNP
SCHEMBL29796763 0.67 TNKS2 (0.56) KMT2AKDM4EALDH1A1HPGDPARP1
SCHEMBL31483744 0.67 KMT2A (0.46) KMT2AKDM4EMEN1ALDH1A1MAPT

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 KMT2A 2573/4885USP2 1731/4885CYP2C9 3615/4885

“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.

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