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SCHEMBL8973565

SCHEMBL8973565

CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)[C@@H](C)O)C(=O)O

nearest known ligand 0.50

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ TFPI P10646 1/20 0.50
▸ VIPR1 P32241 3/20 0.49
▸ VIPR2 P41587 4/20 0.46
▸ BACE1 P56817 2/20 0.45
▸ IL23R Q5VWK5 2/20 0.45
▸ CTSD P07339 1/20 0.44
▸ KISS1R Q969F8 3/20 0.44

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
SCHEMBL29473680 0.93 TFPI (0.51) TFPIVIPR1VIPR2BACE1
SCHEMBL30159262 0.90 NPY4R (0.48) TFPIVIPR1VIPR2
SCHEMBL29473688 0.89 TFPI (0.51) TFPIVIPR1VIPR2
SCHEMBL30681588 0.89 VIPR2 (0.49) TFPIVIPR1VIPR2IL23R
SCHEMBL29475967 0.89 VIPR1 (0.50) TFPIVIPR1VIPR2BACE1
SCHEMBL30768183 0.89 BACE1 (0.53) TFPIBACE1CTSD
SCHEMBL29593786 0.89 VIPR1 (0.48) TFPIVIPR1VIPR2
SCHEMBL29473696 0.88 VIPR1 (0.52) TFPIVIPR1VIPR2KISS1R
SCHEMBL38659416 0.88 BACE1 (0.54) TFPIVIPR1VIPR2BACE1CTSD
SCHEMBL30605187 0.88 TFPI (0.52) TFPIVIPR1VIPR2BACE1CTSD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5486595-A Tumor necrosis factor inhibitors CENTECOR, INC. (US) 1996-01-23 — — US disclosed
WO-1995026744-A1 TUMOR NECROSIS FACTOR INHIBITORS CENTOCOR, INC. (US) 1995-10-12 — — WO disclosed
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