SCHEMBL17014697

SCHEMBL17014697

CC(C)c1cc(C(=O)O)ccc1C#N

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.48
HPGD P15428 1/20 0.48
ACE2 Q9BYF1 2/20 0.47
XDH P47989 3/20 0.44
F11 P03951 1/20 0.40
GABRA1 P14867 1/20 0.40
GABRB1 P18505 1/20 0.40
MRGPRX4 Q96LA9 1/20 0.40
GRM1 Q13255 2/20 0.39
MEN1 O00255 1/20 0.39
CYP1A2 P05177 1/20 0.39
KMT2A Q03164 1/20 0.39
TDP1 Q9NUW8 1/20 0.39

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
SCHEMBL3115442 0.87 ALDH1A1 (0.46) ALDH1A1HPGDACE2XDHF11
SCHEMBL30211966 0.86 ACE2 (0.51) ALDH1A1HPGDACE2XDHGRM1
SCHEMBL3908449 0.86 ACE2 (0.51) ALDH1A1HPGDACE2XDHGRM1
SCHEMBL1872491 0.79 XDH (0.60) ALDH1A1HPGDXDHF11KMT2A
SCHEMBL29472005 0.77 ALDH1A1 (0.59) ALDH1A1HPGDXDHMRGPRX4
SCHEMBL4844022 0.77 ALDH1A1 (0.59) ALDH1A1HPGDXDHMRGPRX4
SCHEMBL13816269 0.77 ACE2 (0.61) ALDH1A1ACE2GABRA1GABRB1GRM1
SCHEMBL996704 0.77 MRGPRX4 (0.56) ALDH1A1HPGDMRGPRX4GRM1MEN1
SCHEMBL23265293 0.76 RXRA (0.48) ALDH1A1HPGDMEN1KMT2ATDP1
SCHEMBL403398 0.76 XDH (0.67) ALDH1A1HPGDXDHKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9353066-B2 Substituted phenyl-Spleen Tyrosine Kinase (Syk) inhibitors MERCK SHARP & DOHME CORP. (US) 2016-05-31 US disclosed
US-20150232428-A1 SUBSTITUTED PHENYL-SPLEEN TYROSINE KINASE (SYK) INHIBITORS MERCK CANADA INC. (CA) 2015-08-20 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20150232428-A1 SUBSTITUTED PHENYL-SPLEEN TYROSINE KINASE (SYK) INHIBITORS SYK, BTK, LYN ALDH1A1 4019/4885HPGD 4141/4885ACE2 3181/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.