SCHEMBL21259308

SCHEMBL21259308

O=C1c2ccccc2CSc2c(CO)cccc21

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ACHE P22303 2/20 0.50
▸ AKR1B1 P15121 2/20 0.45
▸ MAOA P21397 3/20 0.42
▸ ALDH1A1 P00352 4/20 0.38
▸ CES1 P23141 2/20 0.38
▸ MAPK14 Q16539 1/20 0.37
▸ S100A4 P26447 1/20 0.36
▸ BCHE P06276 1/20 0.36
▸ PDCD1 Q15116 1/20 0.36
▸ CD274 Q9NZQ7 1/20 0.36
▸ APP P05067 1/20 0.36
▸ SNCA P37840 1/20 0.36
▸ CYP1A2 P05177 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ TDP1 Q9NUW8 2/20 0.33
▸ MAOB P27338 2/20 0.33
▸ MAPT P10636 2/20 0.33
▸ L3MBTL1 Q9Y468 1/20 0.33
▸ MEN1 O00255 1/20 0.33
▸ EPHX2 P34913 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
SCHEMBL21174888 0.76 ACHE (0.50) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL11878033 0.76 ACHE (0.50) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL16559335 0.76 ACHE (0.50) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL15143211 0.76 ALDH1A1 (0.49) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL15143219 0.71 ALDH1A1 (0.38) ACHEMAOAALDH1A1PDCD1CD274
SCHEMBL11709904 0.71 AKR1B1 (0.74) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL17715427 0.70 MAOA (0.55) MAOAALDH1A1CES1BCHEPDCD1
SCHEMBL18149370 0.70 AURKA (0.32) ACHE
SCHEMBL86279 0.70 ACHE (0.59) ACHEAKR1B1MAOAALDH1A1CES1
SCHEMBL31123671 0.70 ACHE (0.59) ACHEAKR1B1MAOAALDH1A1CES1

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190248785-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG SHIONOGI & CO., LTD. (JP) 2019-08-15 — — 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-20190248785-A1 SUBSTITUTED POLYCYCLIC CARBAMOYL PYRIDONE DERIVATIVE PRODRUG PREP, UNG, DPP4 ACHE 1599/4885AKR1B1 1860/4885MAOA 555/4885

“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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