SCHEMBL858591

SCHEMBL858591

CC(CO)NS(=O)(=O)c1cc(-c2ccc3c(c2)CN(c2ncnc4c2CC(C)(C)CC4)CCO3)cnc1N

nearest known ligand 0.35

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
FEN1 P39748 10/20 0.35
ALOX5AP P20292 8/20 0.35
PIK3CA P42336 1/20 0.34
PRKDC P78527 1/20 0.33
PIK3C3 Q8NEB9 4/20 0.32
KIT P10721 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
SCHEMBL856479 0.93 PIK3CA (0.34) PIK3CAPRKDCPIK3C3KIT
SCHEMBL856461 0.90 PIK3C3 (0.34) FEN1ALOX5APPIK3CAPRKDCPIK3C3
SCHEMBL858713 0.90 PIK3C3 (0.35) FEN1ALOX5APPIK3CAPRKDCPIK3C3
SCHEMBL859607 0.89 PIK3C3 (0.37) PIK3CAPRKDCPIK3C3KIT
SCHEMBL855726 0.89 PIK3C3 (0.39) PIK3CAPRKDCPIK3C3KIT
SCHEMBL3758530 0.89 ALOX5AP (0.34) FEN1ALOX5APPIK3CAPRKDCPIK3C3
SCHEMBL857742 0.89 PIK3CA (0.34) PIK3CAPRKDCPIK3C3
SCHEMBL855833 0.89 PIK3CA (0.34) PIK3CAPRKDCPIK3C3
SCHEMBL856464 0.89 PIK3C3 (0.34) PIK3CAPRKDCPIK3C3KIT
SCHEMBL858733 0.89 PIK3C3 (0.37) PIK3CAPRKDCPIK3C3KIT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8648066-B2 Benzoxazepines as inhibitors of PI3K/mTOR and methods of their use and manufacture EXELIXIS, INC. (US) 2014-02-11 US claimed
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-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
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-2640366-A2 BENZOXAZEPINES AS INHIBITORS OF PI3K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE Exelixis, Inc. (US) 2013-09-25 EP disclosed
WO-2012068096-A2 BENZOXAZEPINES AS INHIBITORS OF PI3K/MTOR AND METHODS OF THEIR USE AND MANUFACTURE EXELIXIS, INC. (US) 2012-05-24 WO 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
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 FEN1 4763/4885ALOX5AP 1041/4885PIK3CA 3/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA FEN1 4630/4885ALOX5AP 1209/4885PIK3CA 3/4885

“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.