SCHEMBL9846110

SCHEMBL9846110

COc1nc(C)c(C(C)O)cc1C#N

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.55
LMNA P02545 1/20 0.47
SMN1; SMN2 Q16637 2/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2C19 P33261 2/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
KDM4E B2RXH2 4/20 0.39
POLB P06746 2/20 0.39
ALDH1A1 P00352 3/20 0.38
MEN1 O00255 2/20 0.38
HPGD P15428 2/20 0.38
KMT2A Q03164 2/20 0.38
RECQL P46063 1/20 0.37
F11 P03951 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.35

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
SCHEMBL9586720 0.77 ALDH1A1 (0.48) LMNAKDM4EALDH1A1HPGDL3MBTL1
SCHEMBL15174914 0.77 GAA (0.60) GAALMNASMN1; SMN2CYP1A2CYP2C9
SCHEMBL12772520 0.75 ALDH1A1 (0.36) GAALMNASMN1; SMN2KDM4EALDH1A1
SCHEMBL12841773 0.75 L3MBTL1 (0.38) GAALMNASMN1; SMN2KDM4EALDH1A1
SCHEMBL9846326 0.72 GAA (0.76) GAALMNASMN1; SMN2CYP1A2CYP2C9
SCHEMBL9846214 0.72 ERN1 (0.35) GAAKDM4EALDH1A1
SCHEMBL9262255 0.71 GAA (0.57) GAALMNASMN1; SMN2CYP1A2CYP2C9
SCHEMBL25842241 0.70 GAA (0.46) GAALMNASMN1; SMN2CYP1A2CYP2C9
SCHEMBL9846336 0.69 GAA (0.51) GAALMNASMN1; SMN2CYP1A2CYP2C9
SCHEMBL16044043 0.67 GAA (0.49) GAALMNASMN1; SMN2CYP1A2CYP2C9

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-0462800-A2 Inhibitors of HIV reverse transcriptase MERCK & CO. INC. (US) 1991-12-27 EP disclosed