SCHEMBL28593131

SCHEMBL28593131

O=COC(C(=O)C(F)(F)F)C1CCC(N(OCc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CN1

nearest known ligand 0.36

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.36
CCR5 P51681 7/20 0.34
KMT2A Q03164 3/20 0.34
MEN1 O00255 2/20 0.34
NPC1 O15118 1/20 0.34
RAB9A P51151 1/20 0.34
ALDH1A1 P00352 4/20 0.33
TDP1 Q9NUW8 2/20 0.33
NR3C1 P04150 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
MMP1 P03956 1/20 0.33
ESR2 Q92731 1/20 0.33
LMNA P02545 1/20 0.32
MAPT P10636 1/20 0.32

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
SCHEMBL28582343 0.90 MAPK1 (0.39) MAPK1CCR5KMT2AMEN1NPC1
SCHEMBL28587250 0.88 CCR5 (0.39) MAPK1CCR5KMT2AMEN1ALDH1A1
SCHEMBL28571751 0.84 CCR5 (0.38) MAPK1CCR5KMT2AMEN1NR3C1
SCHEMBL28574544 0.79 CCR5 (0.35) CCR5L3MBTL1ESR2
SCHEMBL23668288 0.78 MAPK1 (0.43) MAPK1CCR5KMT2AMEN1NPC1
SCHEMBL28582859 0.77 SLC6A3 (0.32) ALDH1A1
SCHEMBL28593130 0.77 KMT2A (0.39) MAPK1CCR5KMT2AMEN1ALDH1A1
SCHEMBL24141866 0.75 MAPK1 (0.45) MAPK1CCR5KMT2AMEN1NPC1
SCHEMBL23668274 0.73 MAPK1 (0.39) MAPK1CCR5KMT2AMEN1ALDH1A1
SCHEMBL30695875 0.70 MAPK1 (0.41) MAPK1CCR5KMT2AMEN1ALDH1A1

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
CN-112930338-A Process for the preparation of amino acid derivatives 株式会社API 2021-06-08 CN disclosed