Sugi Predict

Sugi Predict / Compounds / SCHEMBL23512455

SCHEMBL23512455

SCHEMBL23512455

Cc1c(C(=O)O)cccc1-c1ccc(C[C@@H]2NC(=O)[C@]3(Cc4ccccc4)CCCN(C3)C(=O)/C=C/C(=O)NCC[C@@H](C(=O)NCCOCCN)NC(=O)Cc3ccccc3CNC2=O)cc1

nearest known ligand 0.86

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ PPIE Q9UNP9 1/20 0.86
▸ SLC40A1 Q9NP59 2/20 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
SCHEMBL25146777 0.95 PPIE (0.87) PPIESLC40A1
SCHEMBL23512446 0.95 PPIE (0.86) PPIESLC40A1
SCHEMBL23512450 0.94 PPIE (0.90) PPIESLC40A1
SCHEMBL23512383 0.93 PPIE (0.84) PPIESLC40A1
SCHEMBL23512908 0.93 PPIE (0.90) PPIESLC40A1
SCHEMBL25146703 0.93 PPIE (0.96) PPIESLC40A1
SCHEMBL23512388 0.93 PPIE (1.00) PPIESLC40A1
SCHEMBL23512386 0.92 PPIE (0.91) PPIESLC40A1
SCHEMBL23512635 0.92 PPIE (0.95) PPIESLC40A1
SCHEMBL25146785 0.92 PPIE (0.72) PPIE

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-2021119249-A1 CYCLOPHILIN D INHIBITORS AND USES THEREOF THE BROAD INSTITUTE, INC. (US) 2021-06-17 — — WO disclosed
Send feedback