SCHEMBL31385536

SCHEMBL31385536

CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)I

nearest known ligand 0.58

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CAPN1 P07384 2/20 0.58
▸ CTSB P07858 2/20 0.58
▸ F13A1 P00488 2/20 0.51
▸ TGM2 P21980 2/20 0.51
▸ CXCR4 P61073 5/20 0.48
▸ NPY1R P25929 1/20 0.47
▸ NPY2R P49146 1/20 0.47
▸ NPY4R P50391 1/20 0.47
▸ NPY5R Q15761 1/20 0.47
▸ KISS1R Q969F8 3/20 0.47
▸ GNRHR P30968 2/20 0.47
▸ DPP3 Q9NY33 1/20 0.46
▸ PTGS1 P23219 1/20 0.45
▸ OPRD1 P41143 1/20 0.45

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
SCHEMBL31452907 0.86 CAPN1 (0.58) CAPN1CTSBF13A1TGM2CXCR4
SCHEMBL29912815 0.83 NPY2R (0.67) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29742995 0.82 NPY1R (0.62) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30441566 0.82 CAPN1 (0.63) CAPN1CTSBF13A1TGM2CXCR4
SCHEMBL30495726 0.81 NPY1R (0.63) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30448786 0.81 DPP3 (0.57) CAPN1CTSBF13A1TGM2CXCR4
SCHEMBL30906366 0.81 NPY1R (0.53) CAPN1CTSBCXCR4NPY1RNPY2R
SCHEMBL30906348 0.80 NPY1R (0.51) CAPN1CTSBCXCR4NPY1RNPY2R
SCHEMBL9728122 0.80 CAPN1 (0.64) CAPN1CTSBCXCR4KISS1RGNRHR
SCHEMBL30684885 0.79 DPP3 (0.58) F13A1TGM2DPP3OPRD1

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-119120462-A Compositions and methods for inhibiting alpha-1 antitrypsin gene expression 箭头药业股份有限公司 2024-12-13 — — CN disclosed
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