SCHEMBL13075186

SCHEMBL13075186

CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)CCc1cn(CCOC(C)(C)COC(C)(C)CN)nn1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

nearest known ligand 0.56

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ CTSL P07711 3/20 0.55
▸ CTSS P25774 3/20 0.55
▸ CTSK P43235 3/20 0.55
▸ CTSH P09668 1/20 0.54
▸ CXCR4 P61073 6/20 0.54
▸ GLP1R P43220 9/20 0.54
▸ GCGR P47871 8/20 0.54
▸ GIPR P48546 5/20 0.53
▸ CALCA P06881 1/20 0.52

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
SCHEMBL12589895 0.86 CTSL (0.58) CTSLCTSSCTSKCTSHCXCR4
SCHEMBL13038595 0.84 CXCL8 (0.60) CTSLCTSSCTSKCTSHCXCR4
SCHEMBL29697149 0.79 CXCR4 (0.65) CTSLCTSSCTSKCTSHCXCR4
SCHEMBL30658250 0.78 GLP1R (0.69) CTSLCTSSCTSKCTSHGLP1R
SCHEMBL12557082 0.78 CXCR4 (0.52) CXCR4GLP1RGCGRGIPR
SCHEMBL30883231 0.78 CXCR4 (0.68) CXCR4GLP1RCALCA
SCHEMBL29742984 0.78 CXCR4 (0.63) CTSLCTSSCTSKCTSHCXCR4
SCHEMBL13881394 0.78 CXCL8 (0.60) CTSLCTSSCTSKCTSHCXCR4
SCHEMBL29867926 0.77 CXCR4 (0.65) CXCR4GLP1RGCGRCALCA
SCHEMBL19448547 0.77 CXCL8 (0.59) CTSLCTSSCTSKCTSH

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
WO-2010129581-A1 POLYMER MICELLES CONTAINING SN-38 FOR THE TREATMENT OF CANCER INTEZYNE TECHNOLOGIES, INCORPORATED (US) 2010-11-11 — — WO disclosed
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