SCHEMBL873856

SCHEMBL873856

COc1ccc(C)cc1C(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3)cc2)cc1

nearest known ligand 0.48

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HCRTR1 O43613 3/20 0.45
HCRTR2 O43614 3/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
MAPK1 P28482 2/20 0.43
TSHR P16473 1/20 0.43
ROCK2 O75116 1/20 0.43
ALDH1A1 P00352 4/20 0.43
MAPT P10636 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
CYP2C9 P11712 1/20 0.42
CYP2C19 P33261 1/20 0.42
DHODH Q02127 1/20 0.41
HTT P42858 1/20 0.41

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
SCHEMBL873577 0.93 LMNA (0.47) HCRTR1HCRTR2MAPK1TSHRROCK2
SCHEMBL845290 0.91 HCRTR1 (0.52) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL874313 0.91 MAPK1 (0.50) MEN1KMT2AMAPK1TSHRROCK2
SCHEMBL845539 0.87 HCRTR1 (0.54) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL10119619 0.87 MAPK1 (0.46) MEN1KMT2AMAPK1ROCK2ALDH1A1
SCHEMBL845629 0.86 TSHR (0.50) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL845002 0.84 CYP2C9 (0.55) HCRTR1HCRTR2MAPK1TSHRALDH1A1
SCHEMBL845000 0.83 RHOC (0.51) MAPK1TSHRROCK2ALDH1A1MAPT
SCHEMBL872930 0.82 GAA (0.52) HCRTR1HCRTR2MEN1KMT2AMAPK1
SCHEMBL10119551 0.81 DHODH (0.40) ROCK2ALDH1A1MAPTCYP2C9CYP2C19

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
US-8143288-B2 Inhibitors of HCV replication BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed