SCHEMBL9585481

SCHEMBL9585481

BrC(Br)=CC1(c2ccc3c(c2)OCO3)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SLC6A3 Q01959 8/20 0.44
SLC6A4 P31645 7/20 0.43
CYP3A4 P08684 3/20 0.42
MEN1 O00255 1/20 0.39
NPC1 O15118 1/20 0.39
POLB P06746 1/20 0.39
RAB9A P51151 1/20 0.39
KMT2A Q03164 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
ALDH1A1 P00352 3/20 0.39
HSD17B10 Q99714 1/20 0.39
TDP1 Q9NUW8 1/20 0.39
MAPK1 P28482 1/20 0.38
LMNA P02545 1/20 0.37
HDAC3 O15379 1/20 0.37
HDAC1 Q13547 1/20 0.37
HDAC2 Q92769 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
ATM Q13315 1/20 0.37
CYP1A2 P05177 1/20 0.36

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
SCHEMBL8531012 0.79 SLC6A3 (0.43) SLC6A3SLC6A4CYP3A4ALDH1A1LMNA
SCHEMBL8531014 0.79 SLC6A3 (0.43) SLC6A3SLC6A4CYP3A4ALDH1A1LMNA
SCHEMBL9587145 0.78 ALDH1A1 (0.50) SLC6A3SLC6A4CYP3A4MEN1NPC1
SCHEMBL8533007 0.74 ALDH1A1 (0.43) SLC6A3SLC6A4MEN1KMT2ASMN1; SMN2
SCHEMBL8534980 0.74 ALDH1A1 (0.43) SLC6A3SLC6A4MEN1KMT2ASMN1; SMN2
SCHEMBL8535755 0.72 CYP3A4 (0.47) SLC6A3SLC6A4CYP3A4MEN1NPC1
SCHEMBL8532285 0.72 CYP3A4 (0.47) SLC6A3SLC6A4CYP3A4MEN1NPC1
SCHEMBL3519183 0.71 SLC6A3 (0.55) SLC6A3SLC6A4CYP3A4MEN1NPC1
SCHEMBL3604519 0.68 SLC6A3 (0.56) SLC6A3SLC6A4CYP3A4ALDH1A1HSD17B10
SCHEMBL13073555 0.68 SLC6A3 (0.54) SLC6A3SLC6A4CYP3A4POLBALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5248834-A Pesticides BRITISH TECHNOLOGY GROUP LIMITED (GB) 1993-09-28 US disclosed
EP-0179788-B1 PESTICIDES NATIONAL RESEARCH DEVELOPMENT CORPORATION (GB) 1991-06-12 EP disclosed
US-4777185-A Phenyl phenoxyphenyl propenyl cyclopropane pesticides NATIONAL RESEARCH DEVELOPMENT CORPORATION (GB) 1988-10-11 US disclosed
EP-0179788-A1 PESTICIDES. NAT RES DEV (GB) 1986-05-07 EP disclosed
WO-1985004651-A1 IMPROVEMENTS RELATING TO PESTICIDES NATIONAL RESEARCH DEVELOPMENT CORPORATION (GB) 1985-10-24 WO disclosed