Sugi Predict

Sugi Predict / Compounds / SCHEMBL9612432

SCHEMBL9612432

SCHEMBL9612432

COC(=O)Nc1nc2ccc(-c3cc(C)c4c(c3)CN(C(=O)N3CCCCC3c3ccc(F)cc3)CCO4)cc2[nH]1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KDR P35968 3/20 0.41
▸ MAPK1 P28482 2/20 0.41
▸ ADORA3 P0DMS8 1/20 0.41
▸ PTGS1 P23219 1/20 0.41
▸ RXFP1 Q9HBX9 1/20 0.41
▸ PIK3CG P48736 1/20 0.40
▸ TUBB4A P04350 1/20 0.37
▸ TUBB P07437 1/20 0.37
▸ MET P08581 1/20 0.37
▸ TUBA3C P0DPH7 1/20 0.37
▸ TUBA1B P68363 1/20 0.37
▸ TUBA4A P68366 1/20 0.37
▸ TUBB4B P68371 1/20 0.37
▸ TUBB3 Q13509 1/20 0.37
▸ TUBB2A Q13885 1/20 0.37
▸ TUBB8 Q3ZCM7 1/20 0.37
▸ TUBA3E Q6PEY2 1/20 0.37
▸ TUBA1A Q71U36 1/20 0.37
▸ TUBA1C Q9BQE3 1/20 0.37
▸ TUBB6 Q9BUF5 1/20 0.37

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
SCHEMBL9612437 0.92 KDR (0.40) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL8585076 0.91 PIK3CA (0.44) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL9612746 0.90 PIK3CA (0.46) MAPK1PIK3CGPIK3CAHCRTR1HCRTR2
SCHEMBL15433926 0.86 MAPK1 (0.35) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL9612434 0.85 RAF1 (0.38) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL9612431 0.85 RAF1 (0.39) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL9612490 0.84 PIK3CA (0.46) MAPK1PIK3CGPIK3CAHCRTR1HCRTR2
SCHEMBL2727780 0.84 PIK3CA (0.46) MAPK1PIK3CA
SCHEMBL9612755 0.84 PIK3CG (0.45) KDRMAPK1ADORA3PTGS1RXFP1
SCHEMBL9612702 0.83 PIK3CA (0.45) MAPK1PIK3CGPIK3CAHCRTR1HCRTR2

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-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-12-25 — — US disclosed
US-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-12-25 — — US disclosed
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-01-23 — — US disclosed
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture EXELIXIS, INC. (US) 2014-01-23 — — US disclosed
WO-2012071509-A2 BENZOXAZEPINES AS INHIBITORS OF P13K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE EXELIXIS, INC. (US) 2012-05-31 — — 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-20140378436-A9 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA KDR 2561/4885MAPK1 119/4885ADORA3 2879/4885
US-20140024637-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their use and Manufacture MTOR, RICTOR, PIK3CA KDR 2561/4885MAPK1 119/4885ADORA3 2879/4885

“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.