SCHEMBL855941

SCHEMBL855941

Cc1nc2ncc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CCO4)cc2n1C(=O)OCC(C)C

nearest known ligand 0.42

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 12/20 0.42
MTOR P42345 1/20 0.41
PRKDC P78527 1/20 0.38
CREBBP Q92793 2/20 0.38
GPR119 Q8TDV5 1/20 0.37
RIPK1 Q13546 2/20 0.36
USP30 Q70CQ3 1/20 0.36
GPR142 Q7Z601 1/20 0.36

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
SCHEMBL12979288 0.89 PIK3CA (0.41) PIK3CAMTORPRKDCCREBBPGPR119
SCHEMBL2724863 0.82 PIK3CA (0.41) PIK3CACREBBPGPR119RIPK1GPR142
SCHEMBL859353 0.82 S1PR1 (0.38) PIK3CAMTORGPR119
SCHEMBL3755360 0.80 PIK3CA (0.47) PIK3CAMTORCREBBPRIPK1GPR142
SCHEMBL2725620 0.78 PIK3CA (0.37) PIK3CAMTORCREBBPGPR119RIPK1
SCHEMBL2725430 0.75 PIK3CA (0.42) PIK3CAMTORCREBBPRIPK1
SCHEMBL3756231 0.75 PIK3CA (0.70) PIK3CAMTORCREBBPUSP30GPR142
SCHEMBL856320 0.74 PIK3CA (0.49) PIK3CAMTORPRKDCCREBBPRIPK1
SCHEMBL30405764 0.74 PIK3CA (0.62) PIK3CAMTORPRKDCCREBBPRIPK1
SCHEMBL3749745 0.74 PIK3CA (0.49) PIK3CAMTORPRKDCRIPK1USP30

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 7 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-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
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 PIK3CA 3/4885MTOR 1/4885PRKDC 2737/4885
US-20140080810-A1 Benzoxazepines as Inhibitors of PI3K/mTOR and Methods of Their Use and Manufacture MTOR, RICTOR, PIK3CA PIK3CA 3/4885MTOR 1/4885PRKDC 2431/4885

“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.