SCHEMBL31004015

SCHEMBL31004015

CC(C)(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)CCCCNC(=O)CCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ TDP1 Q9NUW8 1/20 0.51
▸ CAPN1 P07384 2/20 0.44
▸ FOLH1 Q04609 4/20 0.42
▸ CASP3 P42574 2/20 0.41
▸ CASP1 P29466 1/20 0.41
▸ CASP2 P42575 1/20 0.41
▸ CASP7 P55210 1/20 0.41
▸ CASP8 Q14790 1/20 0.41
▸ CNR1 P21554 3/20 0.41
▸ PSEN1 P49768 2/20 0.40
▸ PSEN2 P49810 2/20 0.40
▸ APH1B Q8WW43 2/20 0.40
▸ NCSTN Q92542 2/20 0.40
▸ APH1A Q96BI3 2/20 0.40
▸ PSENEN Q9NZ42 2/20 0.40
▸ CNR2 P34972 2/20 0.39
▸ ITGB1 P05556 1/20 0.38
▸ ITGA4 P13612 1/20 0.38
▸ PLCD1 P51178 1/20 0.38
▸ PLG P00747 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
SCHEMBL31003985 0.94 FOLH1 (0.48) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31003997 0.93 TDP1 (0.58) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31004004 0.92 CASP3 (0.44) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31003983 0.90 CASP3 (0.43) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31004030 0.88 FOLH1 (0.57) TDP1CAPN1FOLH1CNR1PLG
SCHEMBL31004034 0.86 CASP3 (0.48) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31004023 0.85 FOLH1 (0.47) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31004014 0.83 TDP1 (0.63) TDP1CAPN1FOLH1CASP3CASP1
SCHEMBL31003988 0.82 TDP1 (0.49) TDP1CAPN1FOLH1CNR1
SCHEMBL29340332 0.80 FOLH1 (0.59) TDP1CAPN1FOLH1CNR1PLG

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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