SCHEMBL4662668

SCHEMBL4662668

COc1ccccc1[C@H](c1cccc2ccccc12)[C@](C#N)(Cc1ccc(Br)cc1)C(=O)O

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 1/20 0.41
ESR2 Q92731 1/20 0.41
ALDH1A1 P00352 3/20 0.38
KMT2A Q03164 3/20 0.38
MEN1 O00255 2/20 0.38
L3MBTL1 Q9Y468 1/20 0.38
PTGS2 P35354 1/20 0.37
KDM4E B2RXH2 1/20 0.36
HSD17B10 Q99714 1/20 0.36
HPGD P15428 1/20 0.36
ACP3 P15309 2/20 0.35
MAPT P10636 1/20 0.34
PTGFR P43088 2/20 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
SCHEMBL4662666 1.00 ESR1 (0.41) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4660129 0.93 ESR1 (0.44) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL5686369 0.93 ESR1 (0.44) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4661523 0.88 ESR1 (0.41) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4661527 0.88 ESR1 (0.41) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4661269 0.86 L3MBTL1 (0.42) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4766931 0.84 ESR1 (0.42) ESR1ESR2KMT2AMEN1L3MBTL1
SCHEMBL4722949 0.84 ESR1 (0.42) ESR1ESR2KMT2AMEN1L3MBTL1
SCHEMBL4661587 0.84 ESR1 (0.45) ESR1ESR2ALDH1A1KMT2AMEN1
SCHEMBL4660100 0.83 MAPK1 (0.45) ESR1ESR2ALDH1A1KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use WYETH (US) 2007-12-27 US 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 ESR1 10/4885ESR2 11/4885ALDH1A1 4483/4885
US-20070299105-A1 2-Cyanopropanoic Acid Amide and Ester Derivatives and Methods of Their Use HCAR2, PCCA, MCCC2 ESR1 4478/4885ESR2 1808/4885ALDH1A1 1159/4885
US-20050004164-A1 2-Cyanopropanoic acid amide and ester derivatives and methods of their use HCAR2, PCCA, MCCC2 ESR1 4557/4885ESR2 1987/4885ALDH1A1 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.