SCHEMBL8552802

SCHEMBL8552802

Cc1oc2ccc(NC(=O)OC3CC3)cc2c1CCN(C)Cc1ccc2[nH]ncc2c1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 7/20 0.41
ROCK2 O75116 6/20 0.41
S1PR1 P21453 5/20 0.38
MEN1 O00255 3/20 0.38
KMT2A Q03164 3/20 0.38
NPC1 O15118 2/20 0.38
POLB P06746 1/20 0.37
RXFP1 Q9HBX9 1/20 0.37
DHODH Q02127 1/20 0.37
S1PR3 Q99500 1/20 0.37
S1PR5 Q9H228 1/20 0.37
RAB9A P51151 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
RPS6KB1 P23443 2/20 0.36
GRK2 P25098 1/20 0.36
GRK5 P34947 1/20 0.36
RPS6KA1 Q15418 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
SCHEMBL7138876 0.87 HTR1F (0.45) ROCK1ROCK2S1PR1MEN1KMT2A
SCHEMBL8708225 0.85 ROCK1 (0.41) ROCK1ROCK2S1PR1MEN1KMT2A
SCHEMBL8552248 0.84 CNR1 (0.47) ROCK1ROCK2S1PR1MEN1KMT2A
SCHEMBL8546411 0.83 ROCK2 (0.37) ROCK1ROCK2MEN1KMT2ANPC1
SCHEMBL8550959 0.82 KDM4E (0.39) ROCK1ROCK2KMT2ANPC1RAB9A
SCHEMBL8549181 0.81 ROCK2 (0.42) ROCK1ROCK2MEN1KMT2ADHODH
SCHEMBL8551287 0.78 HPGD (0.42) ROCK2KMT2ANPC1RAB9A
SCHEMBL8550329 0.73 KDM4E (0.40) ROCK1ROCK2
SCHEMBL7141367 0.72 HTR1F (0.42) ROCK1ROCK2MEN1KMT2ANPC1
SCHEMBL8181951 0.70 CNR1 (0.49) ROCK1ROCK2S1PR1MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0835869-A2 New serotonin 5-HT1F agonists ELI LILLY AND COMPANY (US) 1998-04-15 EP disclosed