Sugi Predict

Sugi Predict / Compounds / SCHEMBL6876288

SCHEMBL6876288

SCHEMBL6876288

ClOCl.NCC(N)CC(=O)O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ LMNA P02545 3/20 0.46
▸ GABRR1 P24046 2/20 0.46
▸ CACNA2D1 P54289 2/20 0.39
▸ CACNB3 P54284 1/20 0.39
▸ CACNA1C Q13936 1/20 0.39
▸ PGR P06401 1/20 0.39
▸ ADRA1A P35348 1/20 0.39
▸ HTR2B P41595 1/20 0.39
▸ CACNA2D2 Q9NY47 1/20 0.39
▸ GABBR2 O75899 5/20 0.37
▸ GABBR1 Q9UBS5 5/20 0.37
▸ CYP2C9 P11712 2/20 0.37
▸ CYP3A4 P08684 1/20 0.37
▸ ADORA3 P0DMS8 1/20 0.37
▸ NFKB1 P19838 1/20 0.37
▸ DRD3 P35462 1/20 0.37
▸ BLM P54132 1/20 0.37
▸ CYP1A2 P05177 1/20 0.37
▸ CYP2D6 P10635 1/20 0.37
▸ CYP2C19 P33261 1/20 0.37

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
SCHEMBL2029778 0.90 — —
SCHEMBL287858 0.90 — —
SCHEMBL408226 0.90 — —
Hydrochloric Acid SCHEMBL6420727 0.87 LMNA (0.52) LMNAGABRR1CACNA2D1CACNB3CACNA1C
SCHEMBL13570454 0.87 — —
SCHEMBL27887136 0.87 — —
Hydrochloric Acid SCHEMBL8725851 0.87 — —
Hydrochloric Acid SCHEMBL6420750 0.87 LMNA (0.52) LMNAGABRR1CACNA2D1CACNB3CACNA1C
Hydrochloric Acid SCHEMBL6874747 0.87 LMNA (0.52) LMNAGABRR1CACNA2D1CACNB3CACNA1C
Acetic Acid SCHEMBL3420432 0.83 GABRR1 (0.48) LMNAGABRR1CACNA2D1CACNB3CACNA1C

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-6822115-B2 VIA DIRECT HYDROLYSIS OF THE CHIRAL AMINOCARNITINE ESTER IN AN ACIDIC MILIEU TO YIELD A CHIRAL AMINOCARNITINE INNER SALT WITHOUT PURIFYING THE INTERMEDIATE PRODUCTS; PURITY OF >99%; RESOLUTION; ENZYME INHIBITOR OF CARNITINE PALMOYL TRANSFERASE SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2004-11-23 — — US disclosed
US-20030153783-A1 Synthesis of (R) and (S)-aminocarnitine, (R) and (S)-4-phosphonium-3-amino-butanoate, (R) and (S) 3,4-diaminobutanoic acid, and their derivatives starting from D- and L-aspartic acid SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. 2003-08-14 — — US disclosed
US-20030153784-A1 Synthesis of (R) and (S)-aminocarnitine, (R) and (S)-4-phosphonium-3-amino-butanoate, (R) and (S) 3,4-diaminobutanoic acid, and their derivatives starting from D- and L-aspartic acid SIGMA-TAU INDUSTRIE FARMACEUTICHE RIUNITE S.P.A. (IT) 2003-08-14 — — 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 (2 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-20030153784-A1 Synthesis of (R) and (S)-aminocarnitine, (R) and (S)-4-phosphonium-3-amino-butanoate, (R) and (S) 3,4-diaminobutanoic acid, and their derivatives starting from D- and L-aspartic acid BCAT1, BCAT2, DDC LMNA 2686/4885GABRR1 137/4885CACNA2D1 3076/4885
US-20030153783-A1 Synthesis of (R) and (S)-aminocarnitine, (R) and (S)-4-phosphonium-3-amino-butanoate, (R) and (S) 3,4-diaminobutanoic acid, and their derivatives starting from D- and L-aspartic acid BCAT1, BCAT2, DDC LMNA 2686/4885GABRR1 137/4885CACNA2D1 3076/4885

“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.