SCHEMBL31075220

SCHEMBL31075220

CCOC(=O)c1cn(Cc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)nn1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HPGD P15428 1/20 0.52
▸ SMN1; SMN2 Q16637 1/20 0.52
▸ ALDH1A1 P00352 1/20 0.51
▸ LMNA P02545 1/20 0.51
▸ ESR2 Q92731 1/20 0.51
▸ NR1H2 P55055 1/20 0.45
▸ KDM1A O60341 8/20 0.43
▸ TUBB4A P04350 1/20 0.43
▸ TUBB P07437 1/20 0.43
▸ TUBA3C P0DPH7 1/20 0.43
▸ TUBA1B P68363 1/20 0.43
▸ TUBA4A P68366 1/20 0.43
▸ TUBB4B P68371 1/20 0.43
▸ TUBB3 Q13509 1/20 0.43
▸ TUBB2A Q13885 1/20 0.43
▸ TUBB8 Q3ZCM7 1/20 0.43
▸ TUBA3E Q6PEY2 1/20 0.43
▸ TUBA1A Q71U36 1/20 0.43
▸ KDM1B Q8NB78 1/20 0.43
▸ TUBA1C Q9BQE3 1/20 0.43

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
Lithium Ion SCHEMBL31075258 0.87 ESR2 (0.53) ESR2NR1H2KDM1ATUBB4ATUBB
SCHEMBL22993097 0.83 HDAC1 (0.46) HPGDSMN1; SMN2ALDH1A1LMNAESR2
SCHEMBL29407328 0.83 HDAC1 (0.46) HPGDSMN1; SMN2ALDH1A1LMNAESR2
SCHEMBL14768550 0.79 ESR2 (0.70) HPGDESR2NR1H2MAPK1ADORA1
SCHEMBL13945301 0.79 KDM1A (0.52) ALDH1A1ESR2NR1H2KDM1ATUBB4A
SCHEMBL5173084 0.78 ESR2 (0.43) HPGDSMN1; SMN2ALDH1A1LMNAESR2
SCHEMBL31337577 0.77 ESR2 (0.65) HPGDALDH1A1ESR2NR1H2MAPK1
SCHEMBL30583396 0.77 ESR2 (0.65) HPGDALDH1A1ESR2NR1H2MAPK1
Hydrochloric Acid SCHEMBL29697689 0.77 HDAC1 (0.43) HPGDSMN1; SMN2ALDH1A1LMNAESR2
SCHEMBL31075231 0.76 ADORA1 (0.48) HPGDSMN1; SMN2ALDH1A1LMNAKDM1A

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
EP-4665330-A1 PLASMA KALLIKREIN INHIBITORS Merck Sharp & Dohme LLC (US) 2025-12-24 — — EP disclosed
WO-2024173196-A1 PLASMA KALLIKREIN INHIBITORS MERCK SHARP & DOHME LLC (US) 2024-08-22 — — WO disclosed
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