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SCHEMBL8733400

SCHEMBL8733400

C=C1NC(=O)[C@H]2CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CO)C(=O)N[C@H]1CSC[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)CSCC[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC1=O)C(=O)N2

nearest known ligand 0.55

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ NECTIN4 Q96NY8 11/20 0.55
▸ EPHA2 P29317 2/20 0.55
▸ KLKB1 P03952 2/20 0.52
▸ F12 P00748 4/20 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
SCHEMBL29471747 1.00 NECTIN4 (0.55) NECTIN4EPHA2KLKB1F12
SCHEMBL29885541 0.72 HDAC3 (0.64) NECTIN4KLKB1
SCHEMBL24173211 0.71 NECTIN4 (0.60) NECTIN4EPHA2
Tyrocidine B1 SCHEMBL29489417 0.70 PDCD1 (0.62) NECTIN4
Tyrocidine C1 SCHEMBL29489410 0.70 PDCD1 (0.62) NECTIN4
Tyrocidine B1 SCHEMBL29489416 0.70 PDCD1 (0.62) NECTIN4
Tyrocidine C SCHEMBL29489421 0.70 PCSK9 (0.62) KLKB1
Tyrocidine C SCHEMBL29489419 0.70 PCSK9 (0.62) KLKB1
Tyrocidine B SCHEMBL29489414 0.70 PCSK9 (0.62) KLKB1
SCHEMBL29884329 0.70 PCSK9 (0.62) KLKB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0658082-B1 COMBINATION OF GERMICIDAL AGENTS BEIERSDORF AG (DE) 1998-05-27 — — EP disclosed
EP-0658082-A1 COMBINATION OF GERMICIDAL AGENTS Beiersdorf Aktiengesellschaft (DE) 1995-06-21 — — EP disclosed
EP-0500605-B1 COSMETIC DEODORANTS BEIERSDORF AG (DE) 1995-05-03 — — EP disclosed
WO-1994005156-A1 COMBINATION OF GERMICIDAL AGENTS BEIERSDORF AG (DE) 1994-03-17 — — WO disclosed
EP-0500605-A1 COSMETIC DEODORANTS. BEIERSDORF AG (DE) 1992-09-02 — — EP disclosed
WO-1991007164-A1 COSMETIC DEODORANTS BEIERSDORF AG (DE) 1991-05-30 — — WO disclosed