SCHEMBL856463

SCHEMBL856463

[c]1ncnc2c1CC(c1ccccc1)C2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.42
GAA P10253 1/20 0.42
ALDH1A1 P00352 2/20 0.36
ADRA1A P35348 2/20 0.36
HPGD P15428 2/20 0.35
TSHR P16473 2/20 0.35
NPSR1 Q6W5P4 1/20 0.35
PIM1 P11309 1/20 0.35
FLT3 P36888 1/20 0.35
HSP90AA1 P07900 1/20 0.35
HSP90AB1 P08238 1/20 0.35
ADRA1D P25100 1/20 0.34
HTT P42858 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.34
CTRB1 P17538 1/20 0.33
MEN1 O00255 1/20 0.33
CASP1 P29466 1/20 0.33
CASP7 P55210 1/20 0.33
KMT2A Q03164 1/20 0.33
DHFR P00374 1/20 0.33

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
SCHEMBL856129 0.66 PDGFRA (0.36) MAPTGAAADRA1ATSHRHTT
SCHEMBL23933243 0.63 GAA (0.54) MAPTGAAHPGDPIM1FLT3
SCHEMBL4742061 0.60 GAA (0.56) MAPTGAAPIM1FLT3GRIN2B
SCHEMBL31490454 0.60 GAA (0.56) MAPTGAAPIM1FLT3GRIN2B
SCHEMBL562614 0.60 MAPT (1.00) MAPTGAAALDH1A1HPGDNPSR1
SCHEMBL6874305 0.59 MAPT (0.54) MAPTGAAALDH1A1PIM1FLT3
Ammonia Solution, Strong SCHEMBL8090454 0.59 GAA (0.54) MAPTGAAPIM1FLT3GRIN2B
SCHEMBL449180 0.59 MAPT (0.82) MAPTGAAALDH1A1HPGDCTRB1
SCHEMBL5964906 0.58 MAPT (0.65) MAPTGAAALDH1A1HPGDCTRB1
SCHEMBL17070910 0.57 MAPT (0.57) MAPTGAAALDH1A1HPGDCTRB1

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-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2014-03-20 US disclosed
US-8648066-B2 Benzoxazepines as inhibitors of PI3K/mTOR and methods of their use and manufacture EXELIXIS, INC. (US) 2014-02-11 US disclosed
EP-2432779-A1 BENZOXAZEPINES BASED P13K/MT0R INHIBITORS AGAINST PROLIFERATIVE DISEASES Exelixis, Inc. (US) 2012-03-28 EP disclosed
US-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture EXELIXIS, INC. (US) 2010-11-25 US disclosed
WO-2010135524-A1 BENZOXAZEPINES BASED P13K/MT0R INHIBITORS AGAINST PROLIFERATIVE DISEASES EXELIXIS, INC. (US) 2010-11-25 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-20100298290-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA MAPT 1278/4885GAA 752/4885ALDH1A1 3395/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA MAPT 1639/4885GAA 686/4885ALDH1A1 3049/4885

“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.