SCHEMBL18650387

SCHEMBL18650387

C=C1OC(COC(=O)SC[C@H](N)C(=O)OCC)=C(c2ccccc2)O1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.34
▸ TSHR P16473 1/20 0.34
▸ IDO1 P14902 1/20 0.33
▸ LMNA P02545 3/20 0.32
▸ L3MBTL1 Q9Y468 3/20 0.32
▸ KDM4E B2RXH2 3/20 0.32
▸ MAPT P10636 3/20 0.32
▸ GAA P10253 2/20 0.32
▸ RAB9A P51151 2/20 0.32
▸ NPC1 O15118 2/20 0.32
▸ HPGD P15428 1/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ NPSR1 Q6W5P4 1/20 0.32
▸ PIN1 Q13526 1/20 0.32
▸ ELANE P08246 1/20 0.32
▸ METAP2 P50579 1/20 0.32
▸ MEN1 O00255 2/20 0.32
▸ KMT2A Q03164 2/20 0.32
▸ PRNP P04156 1/20 0.32
▸ TP53 P04637 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
SCHEMBL18650377 0.90 IDO1 (0.40) IDO1KIF11
SCHEMBL18650362 0.85 TACR1 (0.38) ALDH1A1TSHRLMNAKDM4EELANE
SCHEMBL18650355 0.83 — —
SCHEMBL18650371 0.80 MTNR1A (0.37) ALDH1A1KDM4EMAPTRAB9AHPGD
SCHEMBL18650364 0.77 ALDH1A1 (0.39) ALDH1A1KDM4EMAPT
SCHEMBL17928319 0.75 MTNR1A (0.38) ALDH1A1TSHRLMNAL3MBTL1KDM4E
SCHEMBL18650357 0.75 KIF11 (0.35) IDO1KIF11
SCHEMBL18653857 0.74 KMT2A (0.36) ALDH1A1TSHRIDO1LMNAL3MBTL1
SCHEMBL18650373 0.71 PPARA (0.35) IDO1
SCHEMBL2237332 0.67 MAOA (0.53) ALDH1A1TSHRL3MBTL1MAPTRAB9A

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-9630918-B2 Cysteine, N-acetylcysteine, and penicillamine related compounds, pharmaceutical compositions thereof, and methods of use Nguyen, Mark Quang (US) 2017-04-25 — — US disclosed
US-20170081280-A1 CYSTEINE, N-ACETYLCYSTEINE, AND PENICILLAMINE RELATED COMPOUNDS, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE Nguyen, Mark Quang (US) 2017-03-23 — — 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-20170081280-A1 CYSTEINE, N-ACETYLCYSTEINE, AND PENICILLAMINE RELATED COMPOUNDS, PHARMACEUTICAL COMPOSITIONS THEREOF, AND METHODS OF USE NAT1, HHAT, CBS ALDH1A1 513/4885TSHR 2589/4885IDO1 148/4885

“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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