SCHEMBL9047228

SCHEMBL9047228

COc1cccc(CCN(C)CCCN(C(=O)C/C=C/c2ccc3c(c2)OCO3)C2CCCC2)c1

nearest known ligand 0.45

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TRPM8 Q7Z2W7 5/20 0.45
KDM4E B2RXH2 2/20 0.44
HTR2A P28223 2/20 0.42
HTR2C P28335 2/20 0.42
HTR2B P41595 2/20 0.42
SIGMAR1 Q99720 1/20 0.39
HPGD P15428 2/20 0.39
ALDH1A1 P00352 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
HTR1A P08908 1/20 0.38
SLC6A4 P31645 1/20 0.38

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
SCHEMBL8828159 0.88 HTR2A (0.47) TRPM8HTR2AHTR2CHTR2BHTR1A
SCHEMBL9468388 0.83 KDM4E (0.50) KDM4EHTR2AHTR2CHTR2BHPGD
SCHEMBL8828377 0.79 CYP3A4 (0.50) ALDH1A1LMNAMAPT
SCHEMBL9046497 0.77 HTR2A (0.46) HTR2AHTR2CHTR2BHTR1ASLC6A4
SCHEMBL8828424 0.76 SMPD1 (0.50) KDM4EHTR2AHTR2CHTR2BALDH1A1
SCHEMBL8828132 0.75 MAPT (0.44) KDM4EHPGDALDH1A1MAPT
SCHEMBL9044808 0.73 HTR2A (0.49) HTR2AHTR2CHTR2BHTR1ASLC6A4
SCHEMBL8828540 0.73 HTR2A (0.49) HTR2AHTR2CHTR2BHTR1ASLC6A4
SCHEMBL8828215 0.73 CYP3A4 (0.41) HTR2AHTR2CHTR2BALDH1A1LMNA
SCHEMBL8828324 0.72 HTR2A (0.48) HTR2AHTR2CHTR2BHTR1ASLC6A4

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
EP-0344577-B1 Butenoic or propenoic acid derivatives EISAI CO LTD (JP) 1996-10-09 EP disclosed
EP-0344577-A2 Butenoic or propenoic acid derivatives Eisai Co., Ltd. (JP) 1989-12-06 EP disclosed