SCHEMBL1131332

SCHEMBL1131332

O=C(O)/C=C/c1nn(C2CCCCC2)c(-c2ccc(OCc3ccccc3)cc2)c1Br

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 2/20 0.41
PTGS2 P35354 2/20 0.41
BTK Q06187 3/20 0.41
ALDH1A1 P00352 2/20 0.40
KDM4E B2RXH2 2/20 0.40
PKM P14618 1/20 0.40
CMKLR1 Q99788 3/20 0.40
GSK3B P49841 1/20 0.39
BACE1 P56817 1/20 0.39
HRH3 Q9Y5N1 2/20 0.39
KMT2A Q03164 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
RAB9A P51151 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
ABCG2 Q9UNQ0 1/20 0.38

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
SCHEMBL1132052 1.00 PTGS1 (0.41) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL1131591 0.91 CMKLR1 (0.39) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL1131587 0.91 CMKLR1 (0.39) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL12860095 0.89 CNR1 (0.46) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL1131969 0.89 CMKLR1 (0.41) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL1131971 0.89 CMKLR1 (0.41) PTGS1PTGS2BTKALDH1A1KDM4E
SCHEMBL1132086 0.88 HRH3 (0.41) BTKCMKLR1HRH3
SCHEMBL1131853 0.86 BTK (0.42) BTKALDH1A1KDM4ECMKLR1HRH3
SCHEMBL1131696 0.84 KDM4E (0.43) BTKKDM4ECMKLR1HRH3KMT2A
SCHEMBL1131589 0.82 CNR1 (0.40) BTKKDM4ECMKLR1HRH3KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1663105-B1 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2011-02-16 EP claimed
EP-1663105-A4 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2009-04-15 EP claimed
JP-2007505114-A 2007-03-08 JP claimed
US-7112601-B2 Cycloalkyl heterocycles for treating hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2006-09-26 US claimed
EP-1663105-A2 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS Bristol-Myers Squibb Company (US) 2006-06-07 EP claimed
WO-2005034850-A2 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-04-21 WO claimed
US-20050075376-A1 Cycloalkyl heterocycles for treating Hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY 2005-04-07 US claimed
EP-1663105-B1 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2011-02-16 EP disclosed
EP-1663105-A4 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2009-04-15 EP disclosed
US-7112601-B2 Cycloalkyl heterocycles for treating hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY (US) 2006-09-26 US disclosed
EP-1663105-A2 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS Bristol-Myers Squibb Company (US) 2006-06-07 EP disclosed
WO-2005034850-A2 CYCLOALKYL HETEROCYCLES FOR TREATING HEPATITIS C VIRUS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-04-21 WO disclosed
US-20050075376-A1 Cycloalkyl heterocycles for treating Hepatitis C virus BRISTOL-MYERS SQUIBB COMPANY 2005-04-07 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-20050075376-A1 Cycloalkyl heterocycles for treating Hepatitis C virus HCCS, NSUN2, HAVCR2 PTGS1 845/4885PTGS2 1124/4885BTK 4659/4885

“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.