SCHEMBL31004017

SCHEMBL31004017

CC(C)(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SLC6A4 P31645 1/20 0.42
▸ PSEN1 P49768 2/20 0.41
▸ PSEN2 P49810 2/20 0.41
▸ APH1B Q8WW43 2/20 0.41
▸ NCSTN Q92542 2/20 0.41
▸ APH1A Q96BI3 2/20 0.41
▸ PSENEN Q9NZ42 2/20 0.41
▸ CASP3 P42574 2/20 0.40
▸ MEN1 O00255 1/20 0.40
▸ HCRTR1 O43613 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ CASP1 P29466 1/20 0.40
▸ CASP2 P42575 1/20 0.40
▸ CASP7 P55210 1/20 0.40
▸ CASP8 Q14790 1/20 0.40
▸ HDAC3 O15379 1/20 0.40
▸ HDAC4 P56524 1/20 0.40
▸ HDAC1 Q13547 1/20 0.40
▸ HDAC6 Q9UBN7 1/20 0.40
▸ CCKBR P32239 1/20 0.40

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
SCHEMBL31004012 0.89 PSEN1 (0.50) PSEN1PSEN2APH1BNCSTNAPH1A
SCHEMBL31003999 0.88 PSEN1 (0.41) SLC6A4PSEN1PSEN2APH1BNCSTN
SCHEMBL31003988 0.86 TDP1 (0.49) MEN1KMT2A
SCHEMBL26073698 0.81 KMT2A (0.61) SLC6A4MEN1HCRTR1KMT2A
SCHEMBL30948695 0.80 CTSL (0.50) MEN1KMT2ACCKBRACETACR1
SCHEMBL26073693 0.80 SLC6A4 (0.53) SLC6A4MEN1HCRTR1KMT2AHDAC3
SCHEMBL30948664 0.79 TACR1 (0.47) MEN1HCRTR1KMT2ACCKBRACE
SCHEMBL5806608 0.79 SLC6A4 (0.54) SLC6A4MEN1HCRTR1KMT2AACE
SCHEMBL30919274 0.79 CCKBR (0.46) MEN1HCRTR1KMT2ACCKBRACE
SCHEMBL31003997 0.79 TDP1 (0.58) PSEN1PSEN2APH1BNCSTNAPH1A

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-2024151843-A1 TARGETED UNIVERSAL DELIVERY SYSTEM OF DON AND OTHER DRUGS THE JOHNS HOPKINS UNIVERSITY (US) 2024-07-18 — — WO disclosed
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