SCHEMBL9823442

SCHEMBL9823442

O=C(OC1CCCCC1)c1cncn1C(c1ccccc1)c1ccccn1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.42
GABRA1 P14867 4/20 0.40
GABRB2 P47870 4/20 0.40
CYP1A2 P05177 2/20 0.40
CYP3A4 P08684 2/20 0.40
CYP11B1 P15538 2/20 0.40
CYP11B2 P19099 2/20 0.40
LMNA P02545 1/20 0.40
CYP2C9 P11712 1/20 0.40
CYP2C19 P33261 1/20 0.40
ABCB11 O95342 1/20 0.40
GABRA2 P47869 1/20 0.40
ALDH1A1 P00352 2/20 0.38
TDP1 Q9NUW8 1/20 0.38
MMP1 P03956 1/20 0.37
MMP9 P14780 1/20 0.37
MMP12 P39900 1/20 0.37
CYP19A1 P11511 1/20 0.37
OPRM1 P35372 1/20 0.36
OPRD1 P41143 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
SCHEMBL9823389 0.82 MAPK1 (0.62) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL9823429 0.80 ALDH1A1 (0.58) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL21238181 0.79 MAPK1 (0.66) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL22696886 0.79 MAPK1 (0.66) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL22696839 0.77 MAPK1 (0.66) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL22756089 0.77 MAPK1 (0.66) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL28191495 0.74 GABRA1 (0.70) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL28191498 0.74 GABRA1 (0.70) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL9823499 0.72 OPRK1 (0.40) MAPK1GABRA1GABRB2CYP1A2CYP3A4
SCHEMBL28191497 0.70 MAPK1 (0.62) MAPK1GABRA1GABRB2CYP1A2CYP3A4

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-0240050-B1 A METHOD FOR CONTROLLING WEEDS JANSSEN PHARMACEUTICA N.V. (BE) 1991-06-26 EP disclosed
US-4770689-A TRANSPLANTED RICE AND MAIZE CROPS JANSSEN PHARMACEUTICA N.V. (BE) 1988-09-13 US disclosed
EP-0240050-A1 A method for controlling weeds JANSSEN PHARMACEUTICA N.V. (BE) 1987-10-07 EP disclosed