SCHEMBL29178276

SCHEMBL29178276

O=C(NC1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MAPT P10636 6/20 0.76
ALDH1A1 P00352 4/20 0.76
ALOX12 P18054 1/20 0.76
HTT P42858 1/20 0.76
SMN1; SMN2 Q16637 4/20 0.68
GFER P55789 1/20 0.65
EPHX2 P34913 1/20 0.55
AKR1C3 P42330 1/20 0.54
EPHX1 P07099 1/20 0.54
LMNA P02545 1/20 0.52

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
SCHEMBL314293 0.88 SIRT6 (0.60) MAPTALDH1A1ALOX12HTTSMN1; SMN2
SCHEMBL3670266 0.85 MAPT (0.56) MAPTALDH1A1ALOX12HTTSMN1; SMN2
SCHEMBL30032873 0.83 ADRB1 (0.60) MAPTALDH1A1ALOX12HTTSMN1; SMN2
SCHEMBL29178278 0.82 SMN1; SMN2 (0.75) MAPTALDH1A1HTTSMN1; SMN2GFER
SCHEMBL15225851 0.81 SMN1; SMN2 (1.00) MAPTALDH1A1HTTSMN1; SMN2GFER
SCHEMBL26706253 0.81 KMT2A (0.72) MAPTALDH1A1ALOX12HTTSMN1; SMN2
Bicarbonate SCHEMBL15226070 0.80 SMN1; SMN2 (0.97) MAPTALDH1A1HTTSMN1; SMN2GFER
SCHEMBL26706251 0.79 KMT2A (0.70) MAPTALDH1A1ALOX12HTTSMN1; SMN2
SCHEMBL29178287 0.79 SMN1; SMN2 (0.70) MAPTALOX12HTTSMN1; SMN2GFER
SCHEMBL3635114 0.78 MAPT (0.65) MAPTALDH1A1ALOX12HTTSMN1; SMN2

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-117736163-A Phenylpiperazine derivative or pharmaceutical salt thereof, preparation method and application thereof in preparation of pain treatment drugs 郑州大学第一附属医院 2024-03-22 CN claimed
CN-117736163-A Phenylpiperazine derivative or pharmaceutical salt thereof, preparation method and application thereof in preparation of pain treatment drugs 郑州大学第一附属医院 2024-03-22 CN disclosed