SCHEMBL29078403

SCHEMBL29078403

O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Nc1ccccn1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 3/20 1.00
▸ LMNA P02545 3/20 1.00
▸ ALDH1A1 P00352 3/20 1.00
▸ MAPT P10636 3/20 1.00
▸ POLB P06746 1/20 0.60
▸ MAPK1 P28482 1/20 0.55
▸ KDM4E B2RXH2 1/20 0.55
▸ GAA P10253 1/20 0.55
▸ GFER P55789 1/20 0.55
▸ MCL1 Q07820 1/20 0.55
▸ HTT P42858 2/20 0.53
▸ KMT2A Q03164 2/20 0.53
▸ MEN1 O00255 1/20 0.53
▸ HTR1A P08908 1/20 0.52
▸ THRB P10828 1/20 0.51
▸ NPSR1 Q6W5P4 1/20 0.51
▸ EGFR P00533 1/20 0.50
▸ DEGS1 O15121 1/20 0.50
▸ TDP1 Q9NUW8 1/20 0.50

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
SCHEMBL29078390 0.84 ALDH1A1 (0.72) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL977214 0.81 LMNA (0.68) SMN1; SMN2LMNAALDH1A1MAPTMAPK1
SCHEMBL4627292 0.80 LMNA (0.67) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL29078371 0.78 ALDH1A1 (0.64) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL6492795 0.76 POLB (0.67) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL30585248 0.76 ALDH1A1 (0.61) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL14427198 0.76 KMT2A (0.68) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL8919985 0.76 MEN1 (0.64) SMN1; SMN2LMNAALDH1A1MAPTKDM4E
SCHEMBL978086 0.75 MEN1 (0.61) SMN1; SMN2LMNAALDH1A1MAPTPOLB
SCHEMBL16824855 0.75 POLB (0.73) SMN1; SMN2LMNAALDH1A1MAPTPOLB

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116803981-A Piperazine-containing amide or sulfonamide anti-inflammatory compound and preparation method and application thereof 温州医科大学 2023-09-26 — — CN claimed
CN-116803981-A Piperazine-containing amide or sulfonamide anti-inflammatory compound and preparation method and application thereof 温州医科大学 2023-09-26 — — CN disclosed
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