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Sugi Predict / Compounds / Octreotide

Octreotide

Octreotide

SCHEMBL6452623

CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O.CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O.C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O.Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1

nearest known ligand 0.45

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

SSTR1SSTR2SSTR3SSTR4SSTR5

The experimentally established mechanism targets of Octreotide. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ SSTR2 known ✓ P30874 19/20 0.45
▸ SSTR5 known ✓ P35346 12/20 0.45
▸ SSTR4 known ✓ P31391 10/20 0.45
▸ SSTR3 known ✓ P32745 8/20 0.43

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
Octreotide SCHEMBL247589 0.88 SSTR2 (0.57) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL15570084 0.79 SSTR2 (0.65) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL725387 0.78 SSTR2 (0.73) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL6066965 0.78 SSTR2 (0.73) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL320745 0.77 SSTR2 (0.76) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL2435867 0.71 SSTR2 (0.71) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL19816086 0.71 SSTR2 (0.74) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL2330976 0.71 SSTR2 (0.54) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL16896858 0.69 SSTR2 (0.72) SSTR2SSTR5SSTR4SSTR3
Octreotide SCHEMBL2830104 0.68 SSTR2 (0.95) SSTR2SSTR5SSTR4SSTR3

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1545544-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS Combinatorx, Incorporated (US) 2005-06-29 — — EP disclosed
WO-2004007676-A2 COMBINATION THERAPY FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 — — WO disclosed
WO-2004006842-A2 COMBINATIONS OF DRUGS FOR THE TREATMENT OF NEOPLASMS COMBINATORX, INCORPORATED (US) 2004-01-22 — — WO disclosed