SCHEMBL21280979

SCHEMBL21280979

CNCC(=O)N1CCC(CN2CCN(C(=O)COC)CC2)CC1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HRH2 P25021 1/20 0.41
HRH1 P35367 1/20 0.41
CACNA2D1 P54289 2/20 0.40
CACNA1B Q00975 2/20 0.40
CACNB1 Q02641 2/20 0.40
CACNA1C Q13936 1/20 0.40
POLB P06746 1/20 0.38
BDKRB1 P46663 2/20 0.38
MAPT P10636 2/20 0.37
ALDH1A1 P00352 2/20 0.36
SIGMAR1 Q99720 1/20 0.36
KMT2A Q03164 1/20 0.36
HRH3 Q9Y5N1 1/20 0.36
GAA P10253 1/20 0.35
OPRK1 P41145 1/20 0.35
KDM4E B2RXH2 1/20 0.35
TDP1 Q9NUW8 1/20 0.35

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
SCHEMBL18909445 0.85 CACNA2D1 (0.42) CACNA2D1CACNA1BCACNB1CACNA1CPOLB
SCHEMBL24521470 0.83 CACNA2D1 (0.44) CACNA2D1CACNA1BCACNB1CACNA1CPOLB
SCHEMBL24521450 0.83 CACNA2D1 (0.41) HRH2HRH1CACNA2D1CACNA1BCACNB1
SCHEMBL26705105 0.83 CACNA2D1 (0.49) HRH2HRH1CACNA2D1CACNA1BCACNB1
SCHEMBL25571572 0.83 CACNA2D1 (0.55) HRH2HRH1CACNA2D1CACNA1BCACNB1
SCHEMBL22030475 0.81 CNR1 (0.41) CACNA2D1CACNA1BCACNB1CACNA1CPOLB
SCHEMBL22030875 0.81 KDM4E (0.54) CACNA2D1CACNA1BCACNB1CACNA1CPOLB
SCHEMBL22891216 0.79 CACNA2D1 (0.46) CACNA2D1CACNA1BCACNB1CACNA1CPOLB
SCHEMBL25571574 0.79 CACNA2D1 (0.42) HRH2HRH1CACNA2D1CACNA1BCACNB1
SCHEMBL21430676 0.78 ALDH1A1 (0.42) POLBMAPTALDH1A1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3596072-B1 PYRAZOLOCHLOROPHENYL COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF HOFFMANN LA ROCHE (CH) 2022-06-22 EP disclosed
EP-3416967-B1 THERAPEUTIC COMPOUNDS, COMPOSITIONS AND METHODS OF USE THEREOF HOFFMANN LA ROCHE (CH) 2022-02-09 EP disclosed
EP-3380474-B1 JANUS KINASES INHIBITORS, COMPOSITIONS THEREOF AND USE THEREOF HOFFMANN LA ROCHE (CH) 2019-08-21 EP disclosed