SCHEMBL4661279

SCHEMBL4661279

CCOC(=O)C(C#N)C(c1ccc(SC)cc1)c1cccc2ccccc12

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.40
MAPK1 P28482 1/20 0.40
ALDH1A1 P00352 4/20 0.38
KDM4E B2RXH2 3/20 0.38
MAPT P10636 3/20 0.38
SMN1; SMN2 Q16637 5/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
HPGD P15428 2/20 0.37
CDC25B P30305 2/20 0.36
NPBWR1 P48145 1/20 0.36
MEN1 O00255 3/20 0.35
KMT2A Q03164 3/20 0.35
TDP1 Q9NUW8 1/20 0.35
CDC25A P30304 1/20 0.34
CDC25C P30307 1/20 0.34
LTC4S Q16873 1/20 0.34

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
SCHEMBL4660010 0.89 GAA (0.42) GAAMAPK1ALDH1A1SMN1; SMN2L3MBTL1
SCHEMBL4660065 0.89 GAA (0.46) GAAMAPK1ALDH1A1SMN1; SMN2L3MBTL1
SCHEMBL4660059 0.87 GAA (0.41) GAAMAPK1ALDH1A1KDM4EMAPT
SCHEMBL4660079 0.87 SMN1; SMN2 (0.41) GAAMAPK1ALDH1A1MAPTSMN1; SMN2
SCHEMBL4661479 0.86 ALDH1A1 (0.45) GAAMAPK1ALDH1A1KDM4EMAPT
SCHEMBL4659953 0.86 NPBWR1 (0.46) GAAMAPK1ALDH1A1KDM4EMAPT
SCHEMBL4660270 0.85 MEN1 (0.40) ALDH1A1KDM4EMAPTSMN1; SMN2HPGD
SCHEMBL4660133 0.85 MAPT (0.42) GAAMAPK1ALDH1A1KDM4EMAPT
SCHEMBL4660026 0.85 GAA (0.39) GAAMAPK1ALDH1A1KDM4EMAPT
SCHEMBL4661277 0.85 GAA (0.41) GAAMAPK1ALDH1A1KDM4ESMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1620102-B1 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH CORP (US) 2008-12-24 EP claimed
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use WYETH (US) 2007-12-27 US claimed
EP-1620102-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS Wyeth (US) 2006-02-01 EP claimed
US-20050256132-A1 Use of ER selective NF-kB inhibitors for the treatment of sepsis WYETH (US) 2005-11-17 US claimed
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use WYETH 2005-01-06 US claimed
WO-2004099150-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH (US) 2004-11-18 WO claimed
EP-1620102-B1 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH CORP (US) 2008-12-24 EP disclosed
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use WYETH (US) 2007-12-27 US disclosed
EP-1620102-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS Wyeth (US) 2006-02-01 EP disclosed
US-20050256132-A1 Use of ER selective NF-kB inhibitors for the treatment of sepsis WYETH (US) 2005-11-17 US disclosed
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use WYETH 2005-01-06 US disclosed
WO-2004099150-A2 3-(1-NAPHTHYL)-2-CYANOPROPANOIC ACID DERIVATIVES AS ESTROGEN RECEPTOR LIGANDS WYETH (US) 2004-11-18 WO 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 (3 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-20050256132-A1 Use of ER selective NF-kB inhibitors for the treatment of sepsis NFKBIA, IKBKB, NFKB2 GAA 4557/4885MAPK1 445/4885ALDH1A1 4483/4885
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use HCAR2, PCCA, MCCC2 GAA 2578/4885MAPK1 1030/4885ALDH1A1 1159/4885
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use HCAR2, PCCA, MCCC2 GAA 2566/4885MAPK1 1112/4885ALDH1A1 1172/4885

“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.