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Sugi Predict / Compounds / SCHEMBL8724100

SCHEMBL8724100

SCHEMBL8724100

C[C@H](Cc1cccnn1)SC1=C(C(=O)O)N2C(=O)[C@H](CCO)[C@@H]2[C@H]1C

nearest known ligand 0.35

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ CYP1A2 P05177 1/20 0.35
▸ ESR1 P03372 1/20 0.33
▸ PTGS1 P23219 1/20 0.33
▸ PDE4A P27815 1/20 0.33
▸ CACNA1C Q13936 1/20 0.30

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
SCHEMBL7969446 0.85 ESR1 (0.44) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL7979469 0.85 ESR1 (0.44) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL8721028 0.79 CYP1A2 (0.38) CYP1A2
SCHEMBL7982994 0.73 ESR1 (0.45) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL7986868 0.73 ESR1 (0.45) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL7979461 0.70 ESR1 (0.42) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL7979465 0.70 ESR1 (0.42) CYP1A2ESR1PTGS1PDE4ACACNA1C
SCHEMBL7139130 0.67 CACNA1C (0.31) CACNA1C
SCHEMBL7986495 0.67 CACNA1C (0.45) ESR1PTGS1PDE4ACACNA1C
SCHEMBL10440308 0.66 CACNA1C (0.31) CACNA1C

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-0876370-A1 CARBAPENEM COMPOUNDS, THEIR PRODUCTION AND USE Takeda Chemical Industries, Ltd. (JP) 1998-11-11 — — EP claimed
WO-1997025325-A1 CARBAPENEM COMPOUNDS, THEIR PRODUCTION AND USE TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1997-07-17 — — WO claimed