SCHEMBL21782071

SCHEMBL21782071

NC(=O)NCCCC(NC(=O)CNC(=O)CCCN1CCC(C(N)=O)CC1C(F)(F)F)C(=O)Nc1ccc(CNC(=O)CC(Cc2ccccc2)NC=O)cc1

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ITGB1 P05556 3/20 0.34
ITGA4 P13612 2/20 0.34
ITGA5 P08648 1/20 0.33
AKT1 P31749 2/20 0.33
KDM1A O60341 1/20 0.32
MMP7 P09237 2/20 0.32
GAA P10253 1/20 0.31
NPY1R P25929 5/20 0.31
NPY4R P50391 3/20 0.31
CCKBR P32239 1/20 0.31

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
SCHEMBL21781742 0.88 MMP7 (0.32) ITGB1ITGA4ITGA5MMP7
SCHEMBL21782044 0.82 MMP7 (0.38) ITGB1ITGA4ITGA5AKT1KDM1A
SCHEMBL21782018 0.81 AKT1 (0.37) ITGB1ITGA5AKT1MMP7
SCHEMBL21781797 0.81 AKT1 (0.39) ITGB1ITGA5AKT1KDM1AMMP7
SCHEMBL21782047 0.81
SCHEMBL21781748 0.77 KMT2A (0.31) ITGB1ITGA5MMP7
SCHEMBL21781807 0.77 CYP3A4 (0.31) ITGB1ITGA4AKT1
SCHEMBL21782101 0.77 AKT1 (0.39) ITGB1ITGA4ITGA5AKT1KDM1A
SCHEMBL21781814 0.77 AKT1 (0.31) ITGB1ITGA5AKT1
SCHEMBL21781917 0.76 AKT1 (0.37) ITGB1ITGA5AKT1

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
EP-3617221-A1 CYTOTOXIN AND CONJUGATE, USES OF SAME, AND PREPARATION METHOD THEREFOR Sichuan Kelun-Biotech Biopharmaceutical Co., Ltd. (CN) 2020-03-04 EP disclosed