SCHEMBL14064840

SCHEMBL14064840

CCOC(=O)CC(C)(C)c1cc(Br)ccc1OC

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 1/20 0.44
SMN1; SMN2 Q16637 2/20 0.42
LMNA P02545 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
TSHR P16473 2/20 0.41
GLA P06280 1/20 0.41
ALDH1A1 P00352 5/20 0.41
KDM4E B2RXH2 3/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2C19 P33261 2/20 0.41
DRD2 P14416 1/20 0.41
STING1 Q86WV6 2/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
POLB P06746 1/20 0.39
CYP2C9 P11712 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
SCHEMBL4818606 0.87 PTGDR2 (0.42) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL13632764 0.83 PTGDR2 (0.55) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL6170291 0.83 PTGDR2 (0.41) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL4824841 0.81 PTGDR2 (0.49) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL1716316 0.80 PTGDR2 (0.45) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL3535607 0.77 ALDH1A1 (0.45) ALDH1A1POLB
SCHEMBL11371205 0.76 PTGDR2 (0.45) PTGDR2SMN1; SMN2LMNAL3MBTL1TSHR
SCHEMBL31053274 0.74 KDM4E (0.50) SMN1; SMN2LMNAL3MBTL1TSHRALDH1A1
SCHEMBL15270946 0.74 KDM4E (0.50) SMN1; SMN2LMNAL3MBTL1TSHRALDH1A1
SCHEMBL1856036 0.74 PTGDR2 (0.70) PTGDR2SMN1; SMN2LMNAL3MBTL1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9783522-B2 2-amino-pyridine and 2-amino-pyrimidine derivatives and medicinal use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2017-10-10 US disclosed
US-9783522-B2 2-amino-pyridine and 2-amino-pyrimidine derivatives and medicinal use thereof MITSUBISHI TANABE PHARMA CORPORATION (JP) 2017-10-10 US disclosed
US-20170044133-A1 NOVEL 2-AMINO-PYRIDINE AND 2-AMINO-PYRIMIDINE DERIVATIVES AND MEDICINAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2017-02-16 US disclosed
US-20170044133-A1 NOVEL 2-AMINO-PYRIDINE AND 2-AMINO-PYRIMIDINE DERIVATIVES AND MEDICINAL USE THEREOF MITSUBISHI TANABE PHARMA CORPORATION (JP) 2017-02-16 US disclosed
US-7425629-B2 Stereoselective synthesis of certain trifluoromethyl-substituted alcohols BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2008-09-16 US disclosed
US-7425629-B2 Stereoselective synthesis of certain trifluoromethyl-substituted alcohols BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2008-09-16 US disclosed
US-20070100142-A1 Reacting 1-amino-2-hydroxy-indene with a first protecting group containing a leaving group, followed by acetylation to prepare a protected intermediate, reacting with trifluoromethyl substituted ketone, then with metal oxide, hydrolysis, esterification, reaction with amino-picoline BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2007-05-03 US disclosed
US-20070100142-A1 Reacting 1-amino-2-hydroxy-indene with a first protecting group containing a leaving group, followed by acetylation to prepare a protected intermediate, reacting with trifluoromethyl substituted ketone, then with metal oxide, hydrolysis, esterification, reaction with amino-picoline BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2007-05-03 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 (2 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-20170044133-A1 NOVEL 2-AMINO-PYRIDINE AND 2-AMINO-PYRIMIDINE DERIVATIVES AND MEDICINAL USE THEREOF ENPP2, ATXN2, ATXN2L PTGDR2 1976/4885SMN1; SMN2 599/4885LMNA 2206/4885
US-20070100142-A1 Reacting 1-amino-2-hydroxy-indene with a first protecting group containing a leaving group, followed by acetylation to prepare a protected intermediate, reacting with trifluoromethyl substituted ketone, then with metal oxide, hydrolysis, esterification, reaction with amino-picoline ALDH7A1, AADAT, ALDH18A1 PTGDR2 1217/4885SMN1; SMN2 4184/4885LMNA 701/4885

“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.