SCHEMBL9086642

SCHEMBL9086642

CCCCCCCCS(=O)(=O)O.CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCN

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PLG P00747 5/20 0.48
▸ PRSS1 P07477 5/20 0.48
▸ PRSS2 P07478 5/20 0.48
▸ PRSS3 P35030 5/20 0.48
▸ CHRNB2 P17787 1/20 0.47
▸ CHRNB4 P30926 1/20 0.47
▸ CHRNA3 P32297 1/20 0.47
▸ CHRNA4 P43681 1/20 0.47
▸ TLR2 O60603 1/20 0.47
▸ CHRND Q07001 7/20 0.46
▸ CHRNA1 P02708 3/20 0.46
▸ CHRNG P07510 3/20 0.46
▸ CHRNB1 P11230 3/20 0.46
▸ CAPN1 P07384 3/20 0.45
▸ SIRT2 Q8IXJ6 1/20 0.45
▸ SIRT1 Q96EB6 1/20 0.45
▸ SIRT3 Q9NTG7 1/20 0.45
▸ KLKB1 P03952 1/20 0.45
▸ PLAU P00749 1/20 0.44
▸ CTSL P07711 2/20 0.44

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
SCHEMBL9088720 0.91 CAPN1 (0.53) PLGPRSS1PRSS2PRSS3CHRNB2
Hydrochloric Acid SCHEMBL9090563 0.90 CAPN1 (0.52) PLGPRSS1PRSS2PRSS3CHRNB2
SCHEMBL9088881 0.83 CAPN1 (0.54) PLGPRSS1PRSS2PRSS3CHRNB2
SCHEMBL7761860 0.83 CAPN1 (0.58) CAPN1CTSLLMNACTSBCTSG
SCHEMBL7407617 0.82 CAPN1 (0.52) PLGPRSS1PRSS2PRSS3CHRNB2
SCHEMBL7408113 0.82 CAPN1 (0.52) PLGPRSS1PRSS2PRSS3CHRNB2
SCHEMBL9229415 0.82 CHRNB2 (0.54) CHRNB2CHRNB4CHRNA3CHRNA4CHRND
SCHEMBL7402596 0.82 CAPN1 (0.55) PLGPRSS1PRSS2PRSS3CHRNB2
SCHEMBL7406175 0.80 TSHR (0.57) PLGPRSS1PRSS2PRSS3CHRND
SCHEMBL7405238 0.80 CAPN1 (0.53) CHRNB2CHRNB4CHRNA3CHRNA4CAPN1

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-5556853-A THIOL PROTEASE INHIBITORS, TREATMENT OF OSTEOPOROSIS TAKEDA CHEMICAL INDUSTRIES, LTD. (JP) 1996-09-17 — — US disclosed
EP-0655447-A1 Epoxysuccinic acid derivatives Takeda Chemical Industries, Ltd. (JP) 1995-05-31 — — EP disclosed
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