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SCHEMBL21429368

SCHEMBL21429368

CC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC1(NC(C(=O)NCC(=O)OCc2ccccc2)C(OC(C)(C)C)C(=O)OC(C)(C)C)CNC1

nearest known ligand 0.39

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ CASP3 P42574 2/20 0.39
▸ CMA1 P23946 1/20 0.37
▸ PTPN1 P18031 5/20 0.36
▸ CTSD P07339 1/20 0.35
▸ MEN1 O00255 1/20 0.35
▸ KMT2A Q03164 1/20 0.35
▸ ATM Q13315 1/20 0.35
▸ CA2 P00918 1/20 0.34
▸ CA5A P35218 1/20 0.34
▸ POLB P06746 1/20 0.34
▸ GAA P10253 1/20 0.34

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
SCHEMBL21430338 0.95 CASP3 (0.35) CASP3CMA1PTPN1POLBGAA
SCHEMBL21430273 0.75 PTPN1 (0.49) PTPN1
SCHEMBL24753937 0.73 CASP3 (0.51) CASP3KMT2A
SCHEMBL2196520 0.72 CASP3 (0.56) CASP3KMT2A
SCHEMBL2196530 0.72 CASP3 (0.56) CASP3KMT2A
SCHEMBL28585491 0.72 CTSS (0.55) CMA1MEN1KMT2AATMCA2
SCHEMBL18154129 0.72 CTSS (0.55) CMA1MEN1KMT2AATMCA2
SCHEMBL24235686 0.71 PTPN1 (0.54) PTPN1MEN1KMT2A
SCHEMBL18949765 0.71 CASP3 (0.62) CASP3KMT2A
SCHEMBL29401536 0.71 CASP3 (0.62) CASP3KMT2A

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-2019186174-A1 MACROCYCLIZATION OF PEPTIDOMIMETICS UNIVERSITY OF WARWICK (GB) 2019-10-03 — — WO disclosed
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