Sugi Predict

Sugi Predict / Compounds / SCHEMBL5139316

SCHEMBL5139316

SCHEMBL5139316

CCc1cccc(CNCC[C@@H](N)[CH]c2cc(F)cc(F)c2)c1

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ HTR2A P28223 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ BACE1 P56817 6/20 0.35
▸ CTSD P07339 2/20 0.35
▸ SCN8A Q9UQD0 1/20 0.35
▸ CYP1A2 P05177 2/20 0.34
▸ CYP2D6 P10635 2/20 0.34
▸ CYP2C19 P33261 2/20 0.34
▸ CYP3A4 P08684 1/20 0.34
▸ MEN1 O00255 1/20 0.34
▸ KMT2A Q03164 1/20 0.34
▸ CTSB P07858 3/20 0.34
▸ LMNA P02545 1/20 0.34
▸ MPO P05164 2/20 0.34
▸ KDM4E B2RXH2 1/20 0.33
▸ SMN1; SMN2 Q16637 1/20 0.33
▸ NOS1 P29475 1/20 0.33

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
SCHEMBL5139056 0.86 HTR2A (0.46) HTR2ABACE1SCN8ACYP1A2CYP2D6
SCHEMBL5131864 0.80 BACE1 (0.42) HTR2AL3MBTL1BACE1CTSDSCN8A
SCHEMBL5139928 0.79 CHRM2 (0.47) HTR2ASCN8AMEN1KMT2AKDM4E
SCHEMBL5139683 0.78 CHRM2 (0.46) HTR2ASCN8AMEN1KMT2ALMNA
SCHEMBL5140502 0.78 BACE1 (0.44) BACE1CTSDCYP3A4
SCHEMBL6170397 0.74 BACE1 (0.41) BACE1CTSDCTSBLMNA
SCHEMBL5131863 0.74 BACE1 (0.41) BACE1CTSDCTSBLMNA
SCHEMBL3351919 0.69 BACE1 (0.46) BACE1CTSDCTSB
SCHEMBL6171892 0.69 BACE1 (0.39) L3MBTL1BACE1CTSDCTSBLMNA
SCHEMBL6647479 0.69 BACE1 (0.46) BACE1CTSDCTSB

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 3 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-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 HTR2A 637/4885L3MBTL1 835/4885BACE1 1/4885

“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.