SCHEMBL19339809

SCHEMBL19339809

CS(=O)(=O)CCCC(=O)N1C[C@@H](C#N)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PRCP P42785 10/20 0.40
F11 P03951 3/20 0.35
F2 P00734 1/20 0.35
HDAC1 Q13547 1/20 0.34
MAPK13 O15264 1/20 0.32
MAPK12 P53778 1/20 0.32
MAPK11 Q15759 1/20 0.32
MAPK14 Q16539 1/20 0.32
CFD P00746 1/20 0.32
CYP3A4 P08684 2/20 0.32
CYP2C9 P11712 2/20 0.32
NR1I2 O75469 1/20 0.32
ABCB11 O95342 1/20 0.32
OPRK1 P41145 1/20 0.32
KCNH2 Q12809 1/20 0.32
CYP1A2 P05177 1/20 0.31

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
SCHEMBL748939 0.82 MAPK13 (0.39) PRCPF11F2MAPK13MAPK12
SCHEMBL204507 0.81 CYP2C9 (0.43) PRCPF11F2HDAC1CYP3A4
SCHEMBL9980233 0.81 CYP2C9 (0.43) PRCPF11F2HDAC1CYP3A4
SCHEMBL2756981 0.78 HPGDS (0.42) PRCPMAPK13MAPK12MAPK11MAPK14
SCHEMBL2707959 0.78 HPGDS (0.42) PRCPMAPK13MAPK12MAPK11MAPK14
SCHEMBL204280 0.78 HPGDS (0.42) PRCPMAPK13MAPK12MAPK11MAPK14
SCHEMBL751395 0.77 CYP2C9 (0.41) PRCPF11F2HDAC1CYP3A4
SCHEMBL12098861 0.75 CYP2C9 (0.50) PRCPHDAC1CYP3A4CYP2C9NR1I2
SCHEMBL2707990 0.73 CYP3A4 (0.61) F11F2CYP3A4CYP2C9NR1I2
SCHEMBL205945 0.73 CYP3A4 (0.61) F11F2CYP3A4CYP2C9NR1I2

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-3002281-B1 ANTIVIRAL COMPOUNDS GILEAD PHARMASSET LLC (US) 2017-09-13 EP disclosed