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SCHEMBL31011012

SCHEMBL31011012

CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O

nearest known ligand 0.68

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 16/20 0.68
▸ CXCL8 P10145 1/20 0.57
▸ NPY1R P25929 1/20 0.57
▸ NPY2R P49146 1/20 0.57
▸ NPY4R P50391 1/20 0.57
▸ NPY5R Q15761 1/20 0.57
▸ C5AR1 P21730 1/20 0.56

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
SCHEMBL31683258 0.91 CXCR4 (0.71) CXCR4CXCL8C5AR1
SCHEMBL30883231 0.90 CXCR4 (0.68) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30512640 0.90 CXCR4 (0.69) CXCR4C5AR1
SCHEMBL31707333 0.90 CXCR4 (0.73) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31452901 0.89 CXCR4 (0.67) CXCR4CXCL8NPY1RNPY2RNPY4R
SCHEMBL29618035 0.89 CXCR4 (0.72) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31182897 0.88 CXCR4 (0.71) CXCR4CXCL8NPY1RNPY2RNPY4R
SCHEMBL30646312 0.88 KISS1R (0.65) CXCR4CXCL8C5AR1
SCHEMBL31182454 0.87 CXCR4 (0.68) CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL29416065 0.87 KISS1R (0.65) CXCR4CXCL8C5AR1

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-118324863-A Targeting SLC3A2 polypeptide and application thereof in resisting tumor 天津市肿瘤医院（天津医科大学肿瘤医院） 2024-07-12 — — CN disclosed
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