SCHEMBL31171646

SCHEMBL31171646

CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NCl)C(=O)N[C@@H](CC(=O)O)C(=O)O

nearest known ligand 0.62

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ ACE P12821 2/20 0.62
▸ ECE1 P42892 12/20 0.61
▸ CASP1 P29466 1/20 0.59
▸ CASP3 P42574 1/20 0.59
▸ CASP7 P55210 1/20 0.59
▸ EDNRA P25101 1/20 0.57
▸ MMP2 P08253 2/20 0.57
▸ MMP9 P14780 1/20 0.57
▸ MMP8 P22894 1/20 0.57
▸ MMP1 P03956 1/20 0.57

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
SCHEMBL31171654 0.91 ACE (0.59) ACEECE1CASP1CASP3CASP7
SCHEMBL31171651 0.89 ACE (0.59) ACEECE1CASP1CASP3CASP7
SCHEMBL31171643 0.87 CCKBR (0.64) ACECASP1CASP3CASP7
SCHEMBL31171676 0.87 CCKBR (0.59) ACECASP1CASP3CASP7EDNRA
SCHEMBL31171653 0.87 CASP1 (0.58) ACEECE1CASP1CASP3CASP7
SCHEMBL31220181 0.86 CASP1 (0.60) ACEECE1CASP1CASP3CASP7
SCHEMBL31171681 0.86 CASP1 (0.57) ACEECE1CASP1CASP3CASP7
SCHEMBL31171635 0.85 CASP1 (0.55) ACEECE1CASP1CASP3CASP7
SCHEMBL22753495 0.85 CASP1 (0.57) ACEECE1CASP1CASP3CASP7
SCHEMBL30052301 0.85 ACE (0.69) ACEECE1

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
CN-118852338-A Oral micromolecular salvianic acid derivatives, and preparation method and application thereof 首都医科大学 2024-10-29 — — CN disclosed
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