SCHEMBL8021445

SCHEMBL8021445

CC(C)COc1cc(-c2ccc(C#N)cc2)ccc1CO

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
XDH P47989 6/20 0.44
SLC22A12 Q96S37 1/20 0.44
MMP2 P08253 2/20 0.43
MMP3 P08254 1/20 0.43
ALDH1A1 P00352 1/20 0.42
HPGD P15428 1/20 0.42
HRH3 Q9Y5N1 1/20 0.38
ABCC4 O15439 1/20 0.37
ABCB11 O95342 1/20 0.37
PGR P06401 1/20 0.37
CHRM1 P11229 1/20 0.37
PDE4A P27815 1/20 0.37
BLVRB P30043 1/20 0.37
TARBP2 Q15633 1/20 0.37
HDAC6 Q9UBN7 1/20 0.37
ABCG2 Q9UNQ0 1/20 0.37

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
SCHEMBL7943319 0.82 MMP2 (0.40) MMP2MMP3ALDH1A1HPGDHRH3
SCHEMBL8021443 0.82 PDCD1 (0.38) XDHSLC22A12ALDH1A1
SCHEMBL8017682 0.81 CYP2C9 (0.46) ALDH1A1HPGD
SCHEMBL9924742 0.76 MMP2 (0.61) MMP2MMP3ALDH1A1HPGDHRH3
SCHEMBL3997043 0.73 MMP3 (0.46) MMP3ALDH1A1HRH3
SCHEMBL13127142 0.72 ALDH1A1 (0.45) XDHSLC22A12ALDH1A1ABCC4ABCB11
SCHEMBL15778700 0.72 KDM1A (0.48) ALDH1A1
SCHEMBL3997146 0.72 PTGDR2 (0.43) ALDH1A1HPGD
SCHEMBL14468631 0.72 TRPV4 (0.54) PDE4A
SCHEMBL7944912 0.71 TSHR (0.39) MMP2MMP3ALDH1A1HPGDHRH3

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
WO-2009071504-A1 2,6-DISUBSTITUTED PYRIDINES AS SOLUBLE GUANYLATE CYCLASE ACTIVATORS SMITHKLINE BEECHAM CORPORATION (US) 2009-06-11 WO disclosed