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Sugi Predict / Compounds / SCHEMBL1661238

SCHEMBL1661238

SCHEMBL1661238

CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)C(F)C(=O)C(F)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(C)C

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ PTPN1 P18031 4/20 0.43
▸ BACE1 P56817 15/20 0.39
▸ BACE2 Q9Y5Z0 5/20 0.38
▸ CTSD P07339 1/20 0.37
▸ MMP2 P08253 1/20 0.37
▸ MMP7 P09237 1/20 0.37
▸ MMP9 P14780 1/20 0.37
▸ MMP12 P39900 1/20 0.37
▸ MMP13 P45452 1/20 0.37

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
SCHEMBL29833296 0.90 PTPN1 (0.46) PTPN1BACE1BACE2CTSD
SCHEMBL15923591 0.90 BACE1 (0.34) PTPN1BACE1BACE2CTSD
SCHEMBL30974137 0.88 BACE1 (0.49) PTPN1BACE1BACE2CTSD
SCHEMBL30082002 0.87 ERAP2 (0.43) PTPN1BACE1BACE2CTSD
SCHEMBL29833409 0.86 ERAP2 (0.44) PTPN1BACE1BACE2CTSD
SCHEMBL7599777 0.86 ERAP2 (0.44) PTPN1BACE1BACE2CTSD
SCHEMBL7599791 0.86 ERAP2 (0.44) PTPN1BACE1BACE2CTSD
SCHEMBL31354582 0.86 PTPN1 (0.44) PTPN1BACE1BACE2CTSD
SCHEMBL2723868 0.85 PTPN1 (0.42) PTPN1BACE1BACE2CTSDMMP2
SCHEMBL29883969 0.84 MME (0.40) PTPN1BACE1BACE2MMP2MMP9

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-3508197-A1 MODULATION OF GEL TEMPERATURE OF POLOXAMER-CONTAINING FORMULATIONS Otonomy, Inc. (US) 2019-07-10 — — EP disclosed
EP-2490722-A2 MODULATION OF GEL TEMPERATURE OF POLOXAMER-CONTAINING FORMULATIONS Otonomy, Inc. (US) 2012-08-29 — — EP disclosed
WO-2011049958-A2 MODULATION OF GEL TEMPERATURE OF POLOXAMER-CONTAINING FORMULATIONS OTONOMY, INC. (US) 2011-04-28 — — WO disclosed