SCHEMBL29973187

SCHEMBL29973187

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

nearest known ligand 0.56

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ CXCR4 P61073 9/20 0.56
▸ C5AR1 P21730 2/20 0.56
▸ NTSR2 O95665 1/20 0.55
▸ NTSR1 P30989 1/20 0.55
▸ SORT1 Q99523 1/20 0.55
▸ IL23R Q5VWK5 1/20 0.52
▸ DPP3 Q9NY33 3/20 0.52
▸ PRMT1 Q99873 1/20 0.51
▸ MC4R P32245 2/20 0.51
▸ MC5R P33032 2/20 0.51
▸ MC3R P41968 2/20 0.51
▸ MC1R Q01726 2/20 0.51

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
SCHEMBL29556676 0.94 CXCR4 (0.55) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL31737281 0.92 CXCR4 (0.55) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL18116804 0.91 NTSR2 (0.54) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL16455572 0.86 MC4R (0.65) CXCR4C5AR1IL23RMC4RMC5R
SCHEMBL31127569 0.85 NTSR2 (0.54) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL31689356 0.85 DPP3 (0.57) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL29707516 0.85 C5AR1 (0.61) CXCR4C5AR1IL23RMC4RMC5R
SCHEMBL13880088 0.85 MC4R (0.54) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL31013465 0.85 CXCR4 (0.56) CXCR4C5AR1NTSR2NTSR1SORT1
SCHEMBL31191176 0.85 C5AR1 (0.64) CXCR4C5AR1NTSR2NTSR1SORT1

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
EP-4067370-A1 HIGH PENETRATION PRODRUG COMPOSITIONS OF PEPTIDES AND PEPTIDE RELATED COMPOUNDS Yu, Chongxi (US) 2022-10-05 — — EP disclosed
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