SCHEMBL2176988

SCHEMBL2176988

COc1nc(N(C(=O)OC(C)(C)C)c2ccc(Br)c(CBr)c2)ccc1C#N

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 2/20 0.33
GAA P10253 1/20 0.32
KDM4E B2RXH2 2/20 0.31
MEN1 O00255 2/20 0.31
ALDH1A1 P00352 2/20 0.31
KMT2A Q03164 2/20 0.31
MT-CO2 P00403 1/20 0.31
CTSS P25774 1/20 0.30
CTSK P43235 1/20 0.30
POLB P06746 1/20 0.30
HPGD P15428 1/20 0.30

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
SCHEMBL2177886 0.89 GAA (0.30) GAA
SCHEMBL2178837 0.88 GAA (0.35) AAK1GAAKDM4EMEN1ALDH1A1
SCHEMBL2178410 0.78 CHRNB2 (0.37) AAK1MT-CO2CTSSCTSK
SCHEMBL2181102 0.75 PDE4A (0.32)
SCHEMBL2177080 0.75 PDE4B (0.44)
SCHEMBL2180329 0.67 CHRNB2 (0.34) ALDH1A1KMT2AMT-CO2CTSSCTSK
SCHEMBL22980358 0.67 SSTR4 (0.37) AAK1
SCHEMBL18179676 0.66 AAK1 (0.38) AAK1GAAKDM4EALDH1A1MT-CO2
SCHEMBL31709536 0.65 SSTR4 (0.36) CTSSCTSK
SCHEMBL23713292 0.65 BRD4 (0.39) AAK1MEN1ALDH1A1KMT2AMT-CO2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130289000-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS INC (US) 2013-10-31 US disclosed
US-8470803-B2 Boron-containing small molecules ANACOR PHARMACEUTICALS, INC. (US) 2013-06-25 US disclosed
EP-2348863-A1 BORON-CONTAINING SMALL MOLECULES Anacor Pharmaceuticals, Inc. (US) 2011-08-03 EP disclosed
US-20110166103-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2011-07-07 US disclosed
WO-2010027975-A1 BORON-CONTAINING SMALL MOLECULES ANACOR PHARMACEUTICALS, INC. (US) 2010-03-11 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 (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-20110166103-A1 BORON-CONTAINING SMALL MOLECULES NFKBIA, BCL6B, TNF AAK1 2435/4885GAA 387/4885KDM4E 3700/4885
US-20130289000-A1 BORON-CONTAINING SMALL MOLECULES NFKBIA, BCL6B, TNF AAK1 2435/4885GAA 387/4885KDM4E 3700/4885

“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.