SCHEMBL31208374

SCHEMBL31208374

CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)CC

nearest known ligand 0.58

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ C5AR1 P21730 2/20 0.58
▸ CXCR4 P61073 7/20 0.56
▸ NTSR2 O95665 3/20 0.55
▸ NTSR1 P30989 3/20 0.55
▸ SORT1 Q99523 3/20 0.55
▸ CTNNB1 P35222 2/20 0.53
▸ TACR1 P25103 1/20 0.51
▸ F13A1 P00488 1/20 0.51
▸ TGM2 P21980 1/20 0.51
▸ IL23R Q5VWK5 1/20 0.50
▸ KEAP1 Q14145 1/20 0.50
▸ CAPN1 P07384 2/20 0.50
▸ CTSB P07858 2/20 0.50

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
SCHEMBL30343340 0.98 C5AR1 (0.60) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL30343341 0.90 DPP3 (0.55) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL31593371 0.88 CXCR4 (0.60) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL29443798 0.88 CXCR4 (0.60) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL30565410 0.88 C5AR1 (0.56) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL24120770 0.87 CXCR4 (0.55) C5AR1CXCR4CTNNB1TACR1KEAP1
SCHEMBL29913297 0.87 NTSR2 (0.65) C5AR1NTSR2NTSR1SORT1F13A1
SCHEMBL30041739 0.87 CAPN1 (0.57) C5AR1CXCR4CTNNB1F13A1TGM2
SCHEMBL30797971 0.86 KISS1R (0.55) C5AR1CXCR4NTSR2NTSR1SORT1
SCHEMBL29412263 0.86 CXCR4 (0.61) C5AR1CXCR4NTSR2NTSR1SORT1

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-118598940-A Functional peptide capable of inhibiting cancer cell activity 南阳师范学院 2024-09-06 — — CN disclosed
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